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

C29H27ClN2O2 — CID 1493194

IUPAC(6R,9S)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C29H27ClN2O2/c1-3-27(34)32-25-7-5-4-6-23(25)31-24-16-21(19-12-14-22(30)15-13-19)17-26(33)28(24)29(32)20-10-8-18(2)9-11-20/h4-15,21,29,31H,3,16-17H2,1-2H3/t21-,29+/m0/s1
InChIKeyDTWIFLYWJQWUHV-KCWXNJEJSA-N
MW471.00 g/mol
LogP6.96
Rot. Bonds3

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

(6R,9S)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 1493194) has the molecular formula C29H27ClN2O2 and a molecular weight of 471.00 g/mol. Its IUPAC name is (6R,9S)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9S)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID1493194
Molecular FormulaC29H27ClN2O2
Molecular Weight471.00 g/mol
Exact Mass470.18
IUPAC Name(6R,9S)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C29H27ClN2O2/c1-3-27(34)32-25-7-5-4-6-23(25)31-24-16-21(19-12-14-22(30)15-13-19)17-26(33)28(24)29(32)20-10-8-18(2)9-11-20/h4-15,21,29,31H,3,16-17H2,1-2H3/t21-,29+/m0/s1
InChIKeyDTWIFLYWJQWUHV-KCWXNJEJSA-N
XLogP6.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.00
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(6R,9R)-6-(3-chlorophenyl)-9-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493528
4-[9-(4-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 4520286
4-[(6S,9R)-9-(4-chlorophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1493198
9-(4-methylphenyl)-6-(4-phenylmethoxyphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3328728
4-[(6R,9S)-6-(4-methylphenyl)-7-oxo-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1212380
(6S,9R)-5-hexanoyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40902098
(6S,9R)-6-(4-methylphenyl)-5-propanoyl-9-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1336523
(6R,9S)-9-(4-methoxyphenyl)-6-phenyl-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 26779122
(6S,9S)-5-acetyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1020840
(6R,9S)-6-(4-methylphenyl)-9-(3-nitrophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1420931

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9S)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 1493194) is (6R,9S)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9S)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9S)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@H]1c1ccc(C)cc1.
What is the InChIKey of (6R,9S)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is DTWIFLYWJQWUHV-KCWXNJEJSA-N. The full InChI is InChI=1S/C29H27ClN2O2/c1-3-27(34)32-25-7-5-4-6-23(25)31-24-16-21(19-12-14-22(30)15-13-19)17-26(33)28(24)29(32)20-10-8-18(2)9-11-20/h4-15,21,29,31H,3,16-17H2,1-2H3/t21-,29+/m0/s1.
What are the key properties of (6R,9S)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6R,9S)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 471.00 g/mol, XLogP of 6.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1493194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).