NP-MRD: Showing NP-Card for 14-bromo-3-isopropyl-6,11,15-trimethyl-12-oxa-10-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]heptadeca-1(17),9,13,15-tetraen-8-one (NP0220533)

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Record Information

Version

2.0

Created at

2022-09-05 21:52:21 UTC

Updated at

2022-09-05 21:52:22 UTC

NP-MRD ID

NP0220533

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-bromo-3-isopropyl-6,11,15-trimethyl-12-oxa-10-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]heptadeca-1(17),9,13,15-tetraen-8-one

Description

14-Bromo-6,11,15-trimethyl-3-(propan-2-yl)-12-oxa-10-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]Heptadeca-1(17),9,13,15-tetraen-8-one belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom). 14-Bromo-6,11,15-trimethyl-3-(propan-2-yl)-12-oxa-10-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]Heptadeca-1(17),9,13,15-tetraen-8-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251516262D          

 25 28  0  0  0  0            999 V2000
    5.2501    1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923    0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573   -1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380   -1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414   -2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062   -1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -2.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -1.6663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -1.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    1.2790    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3586    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -0.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -0.5081    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
  7 24  1  0  0  0  0
 23 25  2  0  0  0  0
 12 25  1  0  0  0  0
 17 25  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.4671    3.8451   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    2.4304   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606    1.6897   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    0.4061   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599   -0.2303    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7143    0.5048    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    1.8228   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112    2.8184   -0.6099 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.9634   -0.0478    0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -1.3461    0.8198 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9205   -1.3452    2.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9247   -2.1178    0.9382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -1.6223    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803   -2.6080    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -3.4028    1.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844   -2.7803    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482   -1.5673   -0.7662 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2379   -1.5404   -1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -1.6491   -1.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5681   -0.1691   -1.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    0.1995   -0.1337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8759    1.3886    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4149    1.1918    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    1.5459    1.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286   -0.2738    0.0742 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4622    4.0043   -1.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    4.0107   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    4.5336   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874    2.1457   -0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -1.8992    0.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089   -1.2616    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -0.4796    2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323   -2.2754    2.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4549   -3.6288   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -2.9365    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6486   -0.5644   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1415   -1.9313   -2.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857   -2.2218   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299   -2.1365   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -2.0942   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9427    0.3277   -2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276   -0.0607   -1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -0.6389    0.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    2.3819    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8886    1.9626    0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    0.2146    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7694    1.2015   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    0.6825    2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    2.5152    2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5088    1.6855    1.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928   -0.6794    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 24  1  0
 22 21  1  0
 21 20  1  0
 20 19  1  0
 19 17  1  0
 17 18  1  6
 17 16  1  0
 16 14  1  0
 14 15  2  0
 14 13  1  0
 13 12  2  0
 12 10  1  0
 10 11  1  0
 10  9  1  0
  9  6  1  0
  6  7  1  0
  7  8  1  0
  7  2  2  0
  2  1  1  0
  2  3  1  0
  3  4  2  0
  4 25  1  0
  4  5  1  0
 25 21  1  0
 25 17  1  0
  5 13  1  0
  5  6  2  0
 23 45  1  0
 23 46  1  0
 23 47  1  0
 22 44  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 21 43  1  1
 20 41  1  0
 20 42  1  0
 19 39  1  0
 19 40  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 16 34  1  0
 16 35  1  0
 10 30  1  6
 11 31  1  0
 11 32  1  0
 11 33  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
 25 51  1  1
M  END


  Mrv1533004251516262D          

 25 28  0  0  0  0            999 V2000
    5.2501    1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923    0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0022   -0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6573   -1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380   -1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1414   -2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3062   -1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -2.6991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -1.6663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848   -1.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -1.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.3624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -0.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    1.2790    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3586    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -0.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6764   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -0.5081    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
  7 24  1  0  0  0  0
 23 25  2  0  0  0  0
 12 25  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220533

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CCC2(C)CC(=O)C3=NC(C)OC4=C(Br)C(C)=CC(C12)=C34

> <INCHI_IDENTIFIER>
InChI=1S/C21H26BrNO2/c1-10(2)13-6-7-21(5)9-15(24)19-16-14(17(13)21)8-11(3)18(22)20(16)25-12(4)23-19/h8,10,12-13,17H,6-7,9H2,1-5H3

> <INCHI_KEY>
GZVNTXSTGFGYHN-UHFFFAOYSA-N

> <FORMULA>
C21H26BrNO2

> <MOLECULAR_WEIGHT>
404.348

> <EXACT_MASS>
403.114692

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.12427169725207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-bromo-6,11,15-trimethyl-3-(propan-2-yl)-12-oxa-10-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]heptadeca-1(17),9,13,15-tetraen-8-one

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
5.972828479333332

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.407485084509727

> <JCHEM_POLAR_SURFACE_AREA>
38.66

> <JCHEM_REFRACTIVITY>
103.50579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-bromo-3-isopropyl-6,11,15-trimethyl-12-oxa-10-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]heptadeca-1(17),9,13,15-tetraen-8-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       9.800   1.868   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.386   1.259   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.151   2.179   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.206  -0.271   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.337  -1.315   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.694  -2.714   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.164  -2.534   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.731  -3.966   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.172  -3.712   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.632  -3.670   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.926  -5.038   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.705  -2.440   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.527  -3.110   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       1.278  -2.209   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.127  -2.839   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.435  -0.677   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.840  -0.046   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.997   1.486   0.000  0.00  0.00           C+0
HETATM   19 Br   UNK     0       1.749   2.387   0.000  0.00  0.00          Br+0
HETATM   20  C   UNK     0       4.403   2.116   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.560   3.648   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.651   1.214   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.494  -0.318   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.863  -1.024   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.089  -0.948   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   24                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   24                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   25                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23    4    7                                                  
CONECT   25   23   12   17                                                  
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆BrNO₂

Average Mass

404.3480 Da

Monoisotopic Mass

403.11469 Da

IUPAC Name

14-bromo-6,11,15-trimethyl-3-(propan-2-yl)-12-oxa-10-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]heptadeca-1(17),9,13,15-tetraen-8-one

Traditional Name

14-bromo-3-isopropyl-6,11,15-trimethyl-12-oxa-10-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]heptadeca-1(17),9,13,15-tetraen-8-one

CAS Registry Number

Not Available

SMILES

CC(C)C1CCC2(C)CC(=O)C3=NC(C)OC4=C(Br)C(C)=CC(C12)=C34

InChI Identifier

InChI=1S/C21H26BrNO2/c1-10(2)13-6-7-21(5)9-15(24)19-16-14(17(13)21)8-11(3)18(22)20(16)25-12(4)23-19/h8,10,12-13,17H,6-7,9H2,1-5H3

InChI Key

GZVNTXSTGFGYHN-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 benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazines

Sub Class

Not Available

Direct Parent

Benzoxazines

Alternative Parents

Substituents

Benzoxazine
Aryl bromide
Aryl halide
Benzenoid
Ketimine
Ketone
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Imine
Carbonyl group
Organic oxide
Organic oxygen compound
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	5.22	ALOGPS
logP	5.97	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.66 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	103.51 m³·mol⁻¹	ChemAxon
Polarizability	41.12 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

85141130

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-bromo-3-isopropyl-6,11,15-trimethyl-12-oxa-10-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]heptadeca-1(17),9,13,15-tetraen-8-one (NP0220533)

MOL for NP0220533 (14-bromo-3-isopropyl-6,11,15-trimethyl-12-oxa-10-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]heptadeca-1(17),9,13,15-tetraen-8-one)

3D MOL for NP0220533 (14-bromo-3-isopropyl-6,11,15-trimethyl-12-oxa-10-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]heptadeca-1(17),9,13,15-tetraen-8-one)

3D SDF for NP0220533 (14-bromo-3-isopropyl-6,11,15-trimethyl-12-oxa-10-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]heptadeca-1(17),9,13,15-tetraen-8-one)

3D-SDF for NP0220533 (14-bromo-3-isopropyl-6,11,15-trimethyl-12-oxa-10-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]heptadeca-1(17),9,13,15-tetraen-8-one)

PDB for NP0220533 (14-bromo-3-isopropyl-6,11,15-trimethyl-12-oxa-10-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]heptadeca-1(17),9,13,15-tetraen-8-one)

3D PDB for NP0220533 (14-bromo-3-isopropyl-6,11,15-trimethyl-12-oxa-10-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]heptadeca-1(17),9,13,15-tetraen-8-one)

SMILES for NP0220533 (14-bromo-3-isopropyl-6,11,15-trimethyl-12-oxa-10-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]heptadeca-1(17),9,13,15-tetraen-8-one)

INCHI for NP0220533 (14-bromo-3-isopropyl-6,11,15-trimethyl-12-oxa-10-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]heptadeca-1(17),9,13,15-tetraen-8-one)

Structure for NP0220533 (14-bromo-3-isopropyl-6,11,15-trimethyl-12-oxa-10-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]heptadeca-1(17),9,13,15-tetraen-8-one)

3D Structure for NP0220533 (14-bromo-3-isopropyl-6,11,15-trimethyl-12-oxa-10-azatetracyclo[7.7.1.0²,⁶.0¹³,¹⁷]heptadeca-1(17),9,13,15-tetraen-8-one)