(6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C36H33ClN2O6 — CID 98217869

IUPAC(6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccc(Cl)cc2)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C36H33ClN2O6/c1-42-26-15-11-21(12-16-26)23-17-28-33(30(40)18-23)34(24-19-31(43-2)35(45-4)32(20-24)44-3)39(29-8-6-5-7-27(29)38-28)36(41)22-9-13-25(37)14-10-22/h5-16,19-20,23,34,38H,17-18H2,1-4H3/t23-,34-/m1/s1
InChIKeyCXRGNZRJGVFBFL-GRMGDBHTSA-N
MW625.12 g/mol
LogP7.59
Rot. Bonds7

About (6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 98217869) has the molecular formula C36H33ClN2O6 and a molecular weight of 625.12 g/mol. Its IUPAC name is (6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID98217869
Molecular FormulaC36H33ClN2O6
Molecular Weight625.12 g/mol
Exact Mass624.20
IUPAC Name(6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccc(Cl)cc2)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C36H33ClN2O6/c1-42-26-15-11-21(12-16-26)23-17-28-33(30(40)18-23)34(24-19-31(43-2)35(45-4)32(20-24)44-3)39(29-8-6-5-7-27(29)38-28)36(41)22-9-13-25(37)14-10-22/h5-16,19-20,23,34,38H,17-18H2,1-4H3/t23-,34-/m1/s1
InChIKeyCXRGNZRJGVFBFL-GRMGDBHTSA-N
XLogP7.59
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.12
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-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-9-(4-methoxyphenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 27847801
(6S,9S)-9-(4-methoxyphenyl)-5-(2-phenylacetyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 98215107
(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
(6S,9S)-5-benzoyl-9-(4-chlorophenyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40962154
(6R,9R)-5-acetyl-9-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1493104
6-(2-chlorophenyl)-9-(4-fluorophenyl)-5-(4-methoxybenzoyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 4148601
(6S,9R)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1427615
(6S,9S)-5-benzoyl-9-(furan-2-yl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1427613
(6S,9R)-5-acetyl-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1128147
5-acetyl-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2882890
(6R,9R)-5-acetyl-9-(4-tert-butylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1389891
5-acetyl-9-(4-tert-butylphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 3509727

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 98217869) is (6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccc(Cl)cc2)[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of (6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is CXRGNZRJGVFBFL-GRMGDBHTSA-N. The full InChI is InChI=1S/C36H33ClN2O6/c1-42-26-15-11-21(12-16-26)23-17-28-33(30(40)18-23)34(24-19-31(43-2)35(45-4)32(20-24)44-3)39(29-8-6-5-7-27(29)38-28)36(41)22-9-13-25(37)14-10-22/h5-16,19-20,23,34,38H,17-18H2,1-4H3/t23-,34-/m1/s1.
What are the key properties of (6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 625.12 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-5-(4-chlorobenzoyl)-9-(4-methoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 98217869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).