(17S)-17-(3-bromophenyl)-N-(4-chloro-3-nitrophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

C31H21BrClN7O2 — CID 99663896

IUPAC(17S)-17-(3-bromophenyl)-N-(4-chloro-3-nitrophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCc1nn(-c2ccccc2)c2c1[C@H](c1cccc(Br)c1)N1C(=N2)C(Nc2ccc(Cl)c([N+](=O)[O-])c2)=Nc2ccccc21
InChIInChI=1S/C31H21BrClN7O2/c1-18-27-28(19-8-7-9-20(32)16-19)38-25-13-6-5-12-24(25)35-29(34-21-14-15-23(33)26(17-21)40(41)42)31(38)36-30(27)39(37-18)22-10-3-2-4-11-22/h2-17,28H,1H3,(H,34,35)/t28-/m0/s1
InChIKeyAKOASNINSMGBEZ-NDEPHWFRSA-N
MW638.91 g/mol
LogP8.30
Rot. Bonds4

About (17S)-17-(3-bromophenyl)-N-(4-chloro-3-nitrophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine

(17S)-17-(3-bromophenyl)-N-(4-chloro-3-nitrophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (PubChem CID 99663896) has the molecular formula C31H21BrClN7O2 and a molecular weight of 638.91 g/mol. Its IUPAC name is (17S)-17-(3-bromophenyl)-N-(4-chloro-3-nitrophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.

Molecular Properties

Compound Name(17S)-17-(3-bromophenyl)-N-(4-chloro-3-nitrophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
PubChem CID99663896
Molecular FormulaC31H21BrClN7O2
Molecular Weight638.91 g/mol
Exact Mass637.06
IUPAC Name(17S)-17-(3-bromophenyl)-N-(4-chloro-3-nitrophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine
SMILESCc1nn(-c2ccccc2)c2c1[C@H](c1cccc(Br)c1)N1C(=N2)C(Nc2ccc(Cl)c([N+](=O)[O-])c2)=Nc2ccccc21
InChIInChI=1S/C31H21BrClN7O2/c1-18-27-28(19-8-7-9-20(32)16-19)38-25-13-6-5-12-24(25)35-29(34-21-14-15-23(33)26(17-21)40(41)42)31(38)36-30(27)39(37-18)22-10-3-2-4-11-22/h2-17,28H,1H3,(H,34,35)/t28-/m0/s1
InChIKeyAKOASNINSMGBEZ-NDEPHWFRSA-N
XLogP8.30
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.91
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (17S)-17-(3-bromophenyl)-N-(4-chloro-3-nitrophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (17S)-17-(3-bromophenyl)-N-(4-chloro-3-nitrophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The IUPAC name of (17S)-17-(3-bromophenyl)-N-(4-chloro-3-nitrophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine (CID 99663896) is (17S)-17-(3-bromophenyl)-N-(4-chloro-3-nitrophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine.
What is the SMILES notation for (17S)-17-(3-bromophenyl)-N-(4-chloro-3-nitrophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The canonical SMILES for (17S)-17-(3-bromophenyl)-N-(4-chloro-3-nitrophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc(Br)c1)N1C(=N2)C(Nc2ccc(Cl)c([N+](=O)[O-])c2)=Nc2ccccc21.
What is the InChIKey of (17S)-17-(3-bromophenyl)-N-(4-chloro-3-nitrophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
The InChIKey is AKOASNINSMGBEZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H21BrClN7O2/c1-18-27-28(19-8-7-9-20(32)16-19)38-25-13-6-5-12-24(25)35-29(34-21-14-15-23(33)26(17-21)40(41)42)31(38)36-30(27)39(37-18)22-10-3-2-4-11-22/h2-17,28H,1H3,(H,34,35)/t28-/m0/s1.
What are the key properties of (17S)-17-(3-bromophenyl)-N-(4-chloro-3-nitrophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine?
(17S)-17-(3-bromophenyl)-N-(4-chloro-3-nitrophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine has a molecular weight of 638.91 g/mol, XLogP of 8.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-17-(3-bromophenyl)-N-(4-chloro-3-nitrophenyl)-15-methyl-13-phenyl-1,8,11,13,14-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,8,10,12(16),14-heptaen-9-amine is sourced from PubChem (CID 99663896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).