NP-MRD: Showing NP-Card for (4s,7r)-7-benzyl-6-hydroxy-4-isopropyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one (NP0146119)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 01:27:14 UTC

Updated at

2022-09-02 01:27:14 UTC

NP-MRD ID

NP0146119

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s,7r)-7-benzyl-6-hydroxy-4-isopropyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one

Description

Protuboxepin B belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Protuboxepin B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review very few articles have been published on Protuboxepin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106523D          

 48 51  0  0  0  0            999 V2000
    2.3996   -2.7705   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -2.8005    0.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6357   -2.6038    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290   -1.8039    0.2561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4230   -2.0818   -0.7714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -1.1191   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -1.4754   -1.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.2655   -0.5231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0497    0.4151    0.7560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4827    0.1638    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154    1.1325    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7630    0.8488    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2163   -0.4457    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017   -1.4325    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -1.1225    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.5136   -0.3345 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.4059    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -0.1282    0.1942 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    1.1125   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    2.0973   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152    1.7809   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    2.7045   -0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    3.5230   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    4.1899   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6368    3.6536   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    2.4139    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.2524    0.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -3.4935   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -1.7647   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -3.1466   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -3.8056    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -3.6210    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -2.2370    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -2.0068    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -1.8338    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -2.9588   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    0.9284   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    1.4589    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -0.2446    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    2.1391    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565    1.6581   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2883   -0.6488    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -2.4322    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -1.9347    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    4.1171   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    5.2361   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132    4.4110   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081    2.3017    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 17  4  1  0  0  0  0
 27 19  1  0  0  0  0
 15 10  1  0  0  0  0
 21 16  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  1  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  1  0  0  0
  5 36  1  0  0  0  0
  8 37  1  6  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    2.3996   -2.7705   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -2.8005    0.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6357   -2.6038    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290   -1.8039    0.2561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4230   -2.0818   -0.7714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -1.1191   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -1.4754   -1.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.2655   -0.5231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0497    0.4151    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    0.1638    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154    1.1325    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7630    0.8488    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2163   -0.4457    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017   -1.4325    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -1.1225    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.5136   -0.3345 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.4059    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -0.1282    0.1942 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    1.1125   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    2.0973   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152    1.7809   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    2.7045   -0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    3.5230   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    4.1899   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6368    3.6536   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    2.4139    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.2524    0.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -3.4935   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -1.7647   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -3.1466   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -3.8056    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -3.6210    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -2.2370    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -2.0068    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -1.8338    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -2.9588   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    0.9284   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    1.4589    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -0.2446    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    2.1391    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565    1.6581   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2883   -0.6488    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -2.4322    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -1.9347    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    4.1171   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    5.2361   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132    4.4110   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081    2.3017    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 17  4  1  0
 27 19  1  0
 15 10  1  0
 21 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  1
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  1
  5 36  1  0
  8 37  1  6
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
M  END


  Mrv1652306242106523D          

 48 51  0  0  0  0            999 V2000
    2.3996   -2.7705   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -2.8005    0.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6357   -2.6038    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290   -1.8039    0.2561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4230   -2.0818   -0.7714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -1.1191   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -1.4754   -1.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.2655   -0.5231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0497    0.4151    0.7560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4827    0.1638    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154    1.1325    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7630    0.8488    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2163   -0.4457    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017   -1.4325    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -1.1225    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.5136   -0.3345 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.4059    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -0.1282    0.1942 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    1.1125   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    2.0973   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152    1.7809   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    2.7045   -0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    3.5230   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    4.1899   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6368    3.6536   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    2.4139    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.2524    0.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -3.4935   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -1.7647   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -3.1466   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -3.8056    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -3.6210    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -2.2370    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -2.0068    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -1.8338    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -2.9588   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    0.9284   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    1.4589    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -0.2446    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    2.1391    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565    1.6581   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2883   -0.6488    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -2.4322    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -1.9347    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    4.1171   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    5.2361   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132    4.4110   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081    2.3017    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 17  4  1  0  0  0  0
 27 19  1  0  0  0  0
 15 10  1  0  0  0  0
 21 16  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  1  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  1  0  0  0
  5 36  1  0  0  0  0
  8 37  1  6  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146119

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@]([H])(N2C(=O)C3=C(OC([H])=C([H])C([H])=C3[H])N=C2[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O3/c1-13(2)17-18-23-20-15(10-6-7-11-27-20)21(26)24(18)16(19(25)22-17)12-14-8-4-3-5-9-14/h3-11,13,16-17H,12H2,1-2H3,(H,22,25)/t16-,17+/m1/s1

> <INCHI_KEY>
HGLNJXVDQPBAOO-SJORKVTESA-N

> <FORMULA>
C21H21N3O3

> <MOLECULAR_WEIGHT>
363.417

> <EXACT_MASS>
363.158291548

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.09568733322673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,7R)-7-benzyl-4-(propan-2-yl)-15-oxa-2,5,8-triazatricyclo[8.5.0.0^{3,8}]pentadeca-1(10),2,11,13-tetraene-6,9-dione

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.7020092506666664

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.606891778510317

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8539606437435978

> <JCHEM_POLAR_SURFACE_AREA>
71.0

> <JCHEM_REFRACTIVITY>
112.16010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7R)-7-benzyl-4-isopropyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0^{3,8}]pentadeca-1(10),2,11,13-tetraene-6,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    2.3996   -2.7705   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -2.8005    0.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6357   -2.6038    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290   -1.8039    0.2561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4230   -2.0818   -0.7714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -1.1191   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -1.4754   -1.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.2655   -0.5231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0497    0.4151    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    0.1638    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154    1.1325    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7630    0.8488    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2163   -0.4457    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017   -1.4325    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -1.1225    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.5136   -0.3345 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.4059    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -0.1282    0.1942 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    1.1125   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    2.0973   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152    1.7809   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    2.7045   -0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    3.5230   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    4.1899   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6368    3.6536   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    2.4139    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.2524    0.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -3.4935   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -1.7647   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -3.1466   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -3.8056    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -3.6210    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -2.2370    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -2.0068    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -1.8338    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -2.9588   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    0.9284   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    1.4589    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -0.2446    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    2.1391    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565    1.6581   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2883   -0.6488    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -2.4322    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -1.9347    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    4.1171   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    5.2361   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132    4.4110   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081    2.3017    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 17  4  1  0
 27 19  1  0
 15 10  1  0
 21 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  1
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  1
  5 36  1  0
  8 37  1  6
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       2.400  -2.771  -1.099  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.666  -2.801   0.221  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.636  -2.604   1.337  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.529  -1.804   0.256  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.423  -2.082  -0.771  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.433  -1.119  -1.024  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.468  -1.475  -1.686  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.272   0.266  -0.523  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.050   0.415   0.756  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.483   0.164   0.609  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.415   1.133   0.299  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.763   0.849   0.169  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.216  -0.446   0.353  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.302  -1.433   0.664  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.955  -1.123   0.789  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.141   0.514  -0.335  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.046  -0.406   0.030  0.00  0.00           C+0
HETATM   18  N   UNK     0       2.351  -0.128   0.194  0.00  0.00           N+0
HETATM   19  C   UNK     0       2.816   1.113  -0.006  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.947   2.097  -0.379  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.615   1.781  -0.539  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.165   2.704  -0.883  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.206   3.523  -0.657  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.334   4.190  -0.593  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.637   3.654  -0.221  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.957   2.414   0.107  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.179   1.252   0.199  0.00  0.00           O+0
HETATM   28  H   UNK     0       1.921  -3.494  -1.800  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.478  -1.765  -1.533  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.429  -3.147  -0.907  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.206  -3.806   0.315  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.047  -3.621   1.605  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.143  -2.237   2.249  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.531  -2.007   1.057  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.108  -1.834   1.277  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.393  -2.959  -1.329  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.654   0.928  -1.328  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.877   1.459   1.117  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.654  -0.245   1.552  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.099   2.139   0.151  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.457   1.658  -0.078  0.00  0.00           H+0
HETATM   42  H   UNK     0      -7.288  -0.649   0.246  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.692  -2.432   0.801  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.299  -1.935   1.032  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.351   4.117  -0.956  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.263   5.236  -0.847  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.413   4.411  -0.228  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.008   2.302   0.339  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3    4   31                                             
CONECT    3    2   32   33   34                                             
CONECT    4    2    5   17   35                                             
CONECT    5    4    6   36                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   16   37                                             
CONECT    9    8   10   38   39                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12   40                                                  
CONECT   12   11   13   41                                                  
CONECT   13   12   14   42                                                  
CONECT   14   13   15   43                                                  
CONECT   15   14   10   44                                                  
CONECT   16    8   17   21                                                  
CONECT   17   16   18    4                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22   16                                                  
CONECT   22   21                                                            
CONECT   23   20   24   45                                                  
CONECT   24   23   25   46                                                  
CONECT   25   24   26   47                                                  
CONECT   26   25   27   48                                                  
CONECT   27   26   19                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   26                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
    2.3996   -2.7705   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -2.8005    0.2205 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6357   -2.6038    1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290   -1.8039    0.2561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4230   -2.0818   -0.7714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -1.1191   -1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -1.4754   -1.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715    0.2655   -0.5231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0497    0.4151    0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827    0.1638    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4154    1.1325    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7630    0.8488    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2163   -0.4457    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3017   -1.4325    0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9555   -1.1225    0.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1412    0.5136   -0.3345 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -0.4059    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3512   -0.1282    0.1942 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8161    1.1125   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    2.0973   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6152    1.7809   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    2.7045   -0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2061    3.5230   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337    4.1899   -0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6368    3.6536   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    2.4139    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.2524    0.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -3.4935   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -1.7647   -1.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -3.1466   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -3.8056    0.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0466   -3.6210    1.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -2.2370    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5311   -2.0068    1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1082   -1.8338    1.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930   -2.9588   -1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    0.9284   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770    1.4589    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538   -0.2446    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    2.1391    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565    1.6581   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2883   -0.6488    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6918   -2.4322    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2990   -1.9347    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    4.1171   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2633    5.2361   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132    4.4110   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081    2.3017    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 17  4  1  0
 27 19  1  0
 15 10  1  0
 21 16  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  1
  3 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  1
  5 36  1  0
  8 37  1  6
  9 38  1  0
  9 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 14 43  1  0
 15 44  1  0
 23 45  1  0
 24 46  1  0
 25 47  1  0
 26 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₁N₃O₃

Average Mass

363.4170 Da

Monoisotopic Mass

363.15829 Da

IUPAC Name

(4S,7R)-7-benzyl-4-(propan-2-yl)-15-oxa-2,5,8-triazatricyclo[8.5.0.0^{3,8}]pentadeca-1(10),2,11,13-tetraene-6,9-dione

Traditional Name

(4S,7R)-7-benzyl-4-isopropyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0^{3,8}]pentadeca-1(10),2,11,13-tetraene-6,9-dione

CAS Registry Number

Not Available

SMILES

[H]N1C(=O)[C@]([H])(N2C(=O)C3=C(OC([H])=C([H])C([H])=C3[H])N=C2[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C21H21N3O3/c1-13(2)17-18-23-20-15(10-6-7-11-27-20)21(26)24(18)16(19(25)22-17)12-14-8-4-3-5-9-14/h3-11,13,16-17H,12H2,1-2H3,(H,22,25)/t16-,17+/m1/s1

InChI Key

HGLNJXVDQPBAOO-SJORKVTESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidones

Alternative Parents

Substituents

Pyrimidone
Monocyclic benzene moiety
Benzenoid
Vinylogous ester
Heteroaromatic compound
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Oxacycle
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotricyclic compound (CHEBI:68056 )
lactam (CHEBI:68056 )
organonitrogen heterocyclic compound (CHEBI:68056 )
cyclic ether (CHEBI:68056 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.74	ALOGPS
logP	2.7	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	112.16 m³·mol⁻¹	ChemAxon
Polarizability	39.1 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27025534

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53355698

PDB ID

Not Available

ChEBI ID

68056

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4s,7r)-7-benzyl-6-hydroxy-4-isopropyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one (NP0146119)

MOL for NP0146119 ((4s,7r)-7-benzyl-6-hydroxy-4-isopropyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)

3D MOL for NP0146119 ((4s,7r)-7-benzyl-6-hydroxy-4-isopropyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)

3D SDF for NP0146119 ((4s,7r)-7-benzyl-6-hydroxy-4-isopropyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)

3D-SDF for NP0146119 ((4s,7r)-7-benzyl-6-hydroxy-4-isopropyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)

PDB for NP0146119 ((4s,7r)-7-benzyl-6-hydroxy-4-isopropyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)

3D PDB for NP0146119 ((4s,7r)-7-benzyl-6-hydroxy-4-isopropyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)

SMILES for NP0146119 ((4s,7r)-7-benzyl-6-hydroxy-4-isopropyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)

INCHI for NP0146119 ((4s,7r)-7-benzyl-6-hydroxy-4-isopropyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)

Structure for NP0146119 ((4s,7r)-7-benzyl-6-hydroxy-4-isopropyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)

3D Structure for NP0146119 ((4s,7r)-7-benzyl-6-hydroxy-4-isopropyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]pentadeca-1(10),2,5,11,13-pentaen-9-one)