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

C32H25ClN2O2 — CID 40962154

IUPAC(6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccccc1)N(C(=O)c1ccccc1)c1ccccc1N2
InChIInChI=1S/C32H25ClN2O2/c33-25-17-15-21(16-18-25)24-19-27-30(29(36)20-24)31(22-9-3-1-4-10-22)35(28-14-8-7-13-26(28)34-27)32(37)23-11-5-2-6-12-23/h1-18,24,31,34H,19-20H2/t24-,31-/m0/s1
InChIKeyIRWSKKDAZGPEEN-DLLPINGYSA-N
MW505.02 g/mol
LogP7.55
Rot. Bonds3

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

(6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 40962154) has the molecular formula C32H25ClN2O2 and a molecular weight of 505.02 g/mol. Its IUPAC name is (6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID40962154
Molecular FormulaC32H25ClN2O2
Molecular Weight505.02 g/mol
Exact Mass504.16
IUPAC Name(6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccccc1)N(C(=O)c1ccccc1)c1ccccc1N2
InChIInChI=1S/C32H25ClN2O2/c33-25-17-15-21(16-18-25)24-19-27-30(29(36)20-24)31(22-9-3-1-4-10-22)35(28-14-8-7-13-26(28)34-27)32(37)23-11-5-2-6-12-23/h1-18,24,31,34H,19-20H2/t24-,31-/m0/s1
InChIKeyIRWSKKDAZGPEEN-DLLPINGYSA-N
XLogP7.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.02
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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,9R)-5-benzoyl-6-[4-(dimethylamino)phenyl]-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 41032442
(6R,9R)-6-(4-chlorophenyl)-9-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1386872
(6S,9S)-6-(4-chlorophenyl)-9-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1386875
5-(4-chlorobenzoyl)-9-(furan-2-yl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one;hydrochloride
CID 17221006
(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,9R)-5-acetyl-9-(4-chlorophenyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1398737
(6S,9S)-5-acetyl-9-(4-chlorophenyl)-6-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1414648
(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
9-(4-chlorophenyl)-6-(4-fluorophenyl)-5-(2,2,2-trifluoroacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3765568
(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-acetyl-6-(3-chlorophenyl)-9-(4-chlorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493200

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 40962154) is (6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@H](c1ccccc1)N(C(=O)c1ccccc1)c1ccccc1N2.
What is the InChIKey of (6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is IRWSKKDAZGPEEN-DLLPINGYSA-N. The full InChI is InChI=1S/C32H25ClN2O2/c33-25-17-15-21(16-18-25)24-19-27-30(29(36)20-24)31(22-9-3-1-4-10-22)35(28-14-8-7-13-26(28)34-27)32(37)23-11-5-2-6-12-23/h1-18,24,31,34H,19-20H2/t24-,31-/m0/s1.
What are the key properties of (6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 505.02 g/mol, XLogP of 7.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40962154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).