NP-MRD: Showing NP-Card for 9-methyl-10-(phenylmethylidene)-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione (NP0330645)

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Record Information

Version

2.0

Created at

2022-09-12 16:11:47 UTC

Updated at

2022-09-12 16:11:48 UTC

NP-MRD ID

NP0330645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-methyl-10-(phenylmethylidene)-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione

Description

9-Methyl-10-(phenylmethylidene)-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]Nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione belongs to the class of organic compounds known as pyrimidodiazepines. Pyrimidodiazepines are compounds containing a pyrimidoazepine moiety, which consists of a pyrimidine fused to a piperazine ring by a bond. Pyrimidine is 6-membered ring consisting of five carbon atoms and two nitrogen atoms at ring positions 1 and 3. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers. 9-Methyl-10-(phenylmethylidene)-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]Nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171505432D          

 29 33  0  0  0  0            999 V2000
    6.7173    4.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177    3.8842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    3.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9026    3.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359    2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977    2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0044    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3493    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5875    1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4808    2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6803    2.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021    1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451    0.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    2.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    2.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    3.0587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    4.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    5.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237    5.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403    6.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    6.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6598    6.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    5.2403    0.0000 C   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END

     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
    2.3571   -2.0373   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9885   -1.5651   -0.4929 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187   -2.5759   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3083   -3.3902   -1.7636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -2.6729   -0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7623   -3.9640   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9346   -4.2211    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6870   -3.1703    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2638   -1.8500    0.8490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985   -1.6276    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.2283    0.0492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    0.3785    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760    1.7258   -0.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712    2.5007   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    3.8678   -0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    4.6370   -0.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178    4.0072   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102    2.6494   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919    1.8425   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    0.4624   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845   -0.0398    0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -0.2385   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774    0.5869    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    0.6355    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8542    0.4738   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2441    0.5311   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028    0.7580    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902    0.9240    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.8662    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -1.6892    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -3.1852   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -1.9742   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162   -4.7255   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532   -5.2503    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6135   -3.4202    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7996   -1.0811    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    4.3861   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215    5.7344   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8139    4.6076   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9678    2.1163   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    1.6240    0.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3952    0.2925   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957    0.3972   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9753    0.7989    0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044    1.1029    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403    0.9997    2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 20  1  0
 20 21  2  0
 20 19  1  0
 19 18  2  0
 18 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
 12 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 22  2  1  0
 29 24  1  0
 10  5  1  0
 12 11  1  0
 14 19  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 18 40  1  0
 17 39  1  0
 16 38  1  0
 15 37  1  0
 23 41  1  0
 25 42  1  0
 26 43  1  0
 27 44  1  0
 28 45  1  0
 29 46  1  0
M  END


  Mrv1533004171505432D          

 29 33  0  0  0  0            999 V2000
    6.7173    4.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5177    3.8842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523    3.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9026    3.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1359    2.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8977    2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0044    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3493    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5875    1.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4808    2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6803    2.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2021    1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5451    0.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    2.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0377    2.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5159    3.0587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3372    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099    3.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    4.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    5.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237    5.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403    6.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1584    6.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6598    6.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    5.2403    0.0000 C   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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1C(=O)C2=CC=CC=C2N2C(=O)C3=CC=CC=C3N=C2C1=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H17N3O2/c1-26-21(15-16-9-3-2-4-10-16)22-25-19-13-7-5-11-17(19)24(29)27(22)20-14-8-6-12-18(20)23(26)28/h2-15H,1H3

> <INCHI_KEY>
HXDZMNFJQNZXKW-UHFFFAOYSA-N

> <FORMULA>
C24H17N3O2

> <MOLECULAR_WEIGHT>
379.419

> <EXACT_MASS>
379.132076799

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
40.16556965999486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-methyl-10-(phenylmethylidene)-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.782119688666667

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5980651416838385

> <JCHEM_POLAR_SURFACE_AREA>
52.980000000000004

> <JCHEM_REFRACTIVITY>
115.05830000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-methyl-10-(phenylmethylidene)-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      12.539   8.745   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      12.166   7.250   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      13.351   6.266   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.752   6.907   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.320   4.727   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.742   4.136   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.942   2.609   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.719   1.673   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.297   2.264   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.097   3.791   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      10.603   4.163   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.711   2.908   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.351   1.508   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.177   3.054   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.285   1.799   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.752   1.945   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.111   3.345   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.004   4.600   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.537   4.455   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       8.430   5.709   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       9.963   5.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.658   6.938   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.722   8.161   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.314   9.583   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.378  10.806   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.969  12.228   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.496  12.427   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.432  11.204   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.841   9.782   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   11   22                                                  
CONECT   22   21    2   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₁₇N₃O₂

Average Mass

379.4190 Da

Monoisotopic Mass

379.13208 Da

IUPAC Name

9-methyl-10-(phenylmethylidene)-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione

Traditional Name

9-methyl-10-(phenylmethylidene)-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione

CAS Registry Number

Not Available

SMILES

CN1C(=O)C2=CC=CC=C2N2C(=O)C3=CC=CC=C3N=C2C1=CC1=CC=CC=C1

InChI Identifier

InChI=1S/C24H17N3O2/c1-26-21(15-16-9-3-2-4-10-16)22-25-19-13-7-5-11-17(19)24(29)27(22)20-14-8-6-12-18(20)23(26)28/h2-15H,1H3

InChI Key

HXDZMNFJQNZXKW-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 pyrimidodiazepines. Pyrimidodiazepines are compounds containing a pyrimidoazepine moiety, which consists of a pyrimidine fused to a piperazine ring by a bond. Pyrimidine is 6-membered ring consisting of five carbon atoms and two nitrogen atoms at ring positions 1 and 3. Diazepine is a 7-membered ring consisting of five carbon atoms and two nitrogen centers.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrimidodiazepines

Sub Class

Not Available

Direct Parent

Pyrimidodiazepines

Alternative Parents

Substituents

Benzodiazepine
Pyrimidodiazepine
1,4-benzodiazepine
Quinazoline
Pyrimidone
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Carboxylic acid derivative
Azacycle
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.47	ALOGPS
logP	3.78	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.98 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	115.06 m³·mol⁻¹	ChemAxon
Polarizability	40.17 Å³	ChemAxon
Number of Rings	5	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

190864

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-methyl-10-(phenylmethylidene)-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione (NP0330645)

MOL for NP0330645 (9-methyl-10-(phenylmethylidene)-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione)

3D MOL for NP0330645 (9-methyl-10-(phenylmethylidene)-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione)

3D SDF for NP0330645 (9-methyl-10-(phenylmethylidene)-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione)

3D-SDF for NP0330645 (9-methyl-10-(phenylmethylidene)-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione)

PDB for NP0330645 (9-methyl-10-(phenylmethylidene)-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione)

3D PDB for NP0330645 (9-methyl-10-(phenylmethylidene)-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione)

SMILES for NP0330645 (9-methyl-10-(phenylmethylidene)-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione)

INCHI for NP0330645 (9-methyl-10-(phenylmethylidene)-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione)

Structure for NP0330645 (9-methyl-10-(phenylmethylidene)-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione)

3D Structure for NP0330645 (9-methyl-10-(phenylmethylidene)-1,9,12-triazatetracyclo[9.8.0.0²,⁷.0¹³,¹⁸]nonadeca-2,4,6,11,13,15,17-heptaene-8,19-dione)