(6S,9R)-6-(3-bromophenyl)-5-(3,4-dichlorobenzoyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C33H25BrCl2N2O2 — CID 99659482

IUPAC(6S,9R)-6-(3-bromophenyl)-5-(3,4-dichlorobenzoyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccc(Cl)c(Cl)c2)[C@H]3c2cccc(Br)c2)cc1
InChIInChI=1S/C33H25BrCl2N2O2/c1-19-9-11-20(12-10-19)23-17-28-31(30(39)18-23)32(21-5-4-6-24(34)15-21)38(29-8-3-2-7-27(29)37-28)33(40)22-13-14-25(35)26(36)16-22/h2-16,23,32,37H,17-18H2,1H3/t23-,32+/m1/s1
InChIKeyVFAOANYDHBAZJF-HEIROHQZSA-N
MW632.39 g/mol
LogP9.28
Rot. Bonds3

About (6S,9R)-6-(3-bromophenyl)-5-(3,4-dichlorobenzoyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S,9R)-6-(3-bromophenyl)-5-(3,4-dichlorobenzoyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 99659482) has the molecular formula C33H25BrCl2N2O2 and a molecular weight of 632.39 g/mol. Its IUPAC name is (6S,9R)-6-(3-bromophenyl)-5-(3,4-dichlorobenzoyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9R)-6-(3-bromophenyl)-5-(3,4-dichlorobenzoyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID99659482
Molecular FormulaC33H25BrCl2N2O2
Molecular Weight632.39 g/mol
Exact Mass630.05
IUPAC Name(6S,9R)-6-(3-bromophenyl)-5-(3,4-dichlorobenzoyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccc(Cl)c(Cl)c2)[C@H]3c2cccc(Br)c2)cc1
InChIInChI=1S/C33H25BrCl2N2O2/c1-19-9-11-20(12-10-19)23-17-28-31(30(39)18-23)32(21-5-4-6-24(34)15-21)38(29-8-3-2-7-27(29)37-28)33(40)22-13-14-25(35)26(36)16-22/h2-16,23,32,37H,17-18H2,1H3/t23-,32+/m1/s1
InChIKeyVFAOANYDHBAZJF-HEIROHQZSA-N
XLogP9.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.39
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6S,9R)-6-(3-bromophenyl)-5-(3,4-dichlorobenzoyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(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
4-[(6S,9S)-9-(3-bromophenyl)-6-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1043732
(6R,9S)-5-acetyl-9-(3,4-dichlorophenyl)-6-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40842004
(6R,9R)-5-(3,4-dichlorobenzoyl)-6-[4-(diethylamino)phenyl]-9-(4-fluorophenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 98056406
(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
(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,9S)-5-acetyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1020840
(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
4-[(6R,9R)-6-(3-chlorophenyl)-9-(4-methylphenyl)-7-oxo-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 1493535
5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3997015
(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,9R)-6-(3-bromophenyl)-5-(3,4-dichlorobenzoyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9R)-6-(3-bromophenyl)-5-(3,4-dichlorobenzoyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 99659482) is (6S,9R)-6-(3-bromophenyl)-5-(3,4-dichlorobenzoyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9R)-6-(3-bromophenyl)-5-(3,4-dichlorobenzoyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9R)-6-(3-bromophenyl)-5-(3,4-dichlorobenzoyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccc(Cl)c(Cl)c2)[C@H]3c2cccc(Br)c2)cc1.
What is the InChIKey of (6S,9R)-6-(3-bromophenyl)-5-(3,4-dichlorobenzoyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is VFAOANYDHBAZJF-HEIROHQZSA-N. The full InChI is InChI=1S/C33H25BrCl2N2O2/c1-19-9-11-20(12-10-19)23-17-28-31(30(39)18-23)32(21-5-4-6-24(34)15-21)38(29-8-3-2-7-27(29)37-28)33(40)22-13-14-25(35)26(36)16-22/h2-16,23,32,37H,17-18H2,1H3/t23-,32+/m1/s1.
What are the key properties of (6S,9R)-6-(3-bromophenyl)-5-(3,4-dichlorobenzoyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S,9R)-6-(3-bromophenyl)-5-(3,4-dichlorobenzoyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 632.39 g/mol, XLogP of 9.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6-(3-bromophenyl)-5-(3,4-dichlorobenzoyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 99659482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).