(6S,9R)-5-benzoyl-6-[4-(dimethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C34H31N3O2 — CID 41032442

IUPAC(6S,9R)-5-benzoyl-6-[4-(dimethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCN(C)c1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1
InChIInChI=1S/C34H31N3O2/c1-36(2)27-19-17-24(18-20-27)33-32-29(21-26(22-31(32)38)23-11-5-3-6-12-23)35-28-15-9-10-16-30(28)37(33)34(39)25-13-7-4-8-14-25/h3-20,26,33,35H,21-22H2,1-2H3/t26-,33+/m1/s1
InChIKeyDVVKRWWMIPPKHP-NYFMKLKXSA-N
MW513.64 g/mol
LogP6.97
Rot. Bonds4

About (6S,9R)-5-benzoyl-6-[4-(dimethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S,9R)-5-benzoyl-6-[4-(dimethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 41032442) has the molecular formula C34H31N3O2 and a molecular weight of 513.64 g/mol. Its IUPAC name is (6S,9R)-5-benzoyl-6-[4-(dimethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9R)-5-benzoyl-6-[4-(dimethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID41032442
Molecular FormulaC34H31N3O2
Molecular Weight513.64 g/mol
Exact Mass513.24
IUPAC Name(6S,9R)-5-benzoyl-6-[4-(dimethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCN(C)c1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1
InChIInChI=1S/C34H31N3O2/c1-36(2)27-19-17-24(18-20-27)33-32-29(21-26(22-31(32)38)23-11-5-3-6-12-23)35-28-15-9-10-16-30(28)37(33)34(39)25-13-7-4-8-14-25/h3-20,26,33,35H,21-22H2,1-2H3/t26-,33+/m1/s1
InChIKeyDVVKRWWMIPPKHP-NYFMKLKXSA-N
XLogP6.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6R,9S)-5-benzoyl-6-[4-(diethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40733246
(6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40962154
(6S,9R)-5-benzoyl-9-(4-methoxyphenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27847801
(6S,9S)-5-benzoyl-6-(4-methoxyphenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 51461337
(6R,9R)-5-benzoyl-9-(4-tert-butylphenyl)-6-pyridin-4-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40572967
5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3997015
(6S,9S)-5-acetyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1020840
(6S,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41066585
(6R,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 51464397
(6R,9R)-5-benzoyl-6-(furan-2-yl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1011741
(6R,9R)-5-benzoyl-9-[4-(diethylamino)phenyl]-6-(furan-2-yl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1018944
(6S,9R)-5-acetyl-6,9-bis(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1080885

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-5-benzoyl-6-[4-(dimethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9R)-5-benzoyl-6-[4-(dimethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 41032442) is (6S,9R)-5-benzoyl-6-[4-(dimethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9R)-5-benzoyl-6-[4-(dimethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9R)-5-benzoyl-6-[4-(dimethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CN(C)c1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1.
What is the InChIKey of (6S,9R)-5-benzoyl-6-[4-(dimethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is DVVKRWWMIPPKHP-NYFMKLKXSA-N. The full InChI is InChI=1S/C34H31N3O2/c1-36(2)27-19-17-24(18-20-27)33-32-29(21-26(22-31(32)38)23-11-5-3-6-12-23)35-28-15-9-10-16-30(28)37(33)34(39)25-13-7-4-8-14-25/h3-20,26,33,35H,21-22H2,1-2H3/t26-,33+/m1/s1.
What are the key properties of (6S,9R)-5-benzoyl-6-[4-(dimethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S,9R)-5-benzoyl-6-[4-(dimethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 513.64 g/mol, XLogP of 6.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-5-benzoyl-6-[4-(dimethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41032442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).