(6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C27H25ClN2O3 — CID 1045630

IUPAC(6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c(OC)c1
InChIInChI=1S/C27H25ClN2O3/c1-32-17-11-12-19(25(15-17)33-2)27-26-23(29-21-9-5-6-10-22(21)30-27)13-16(14-24(26)31)18-7-3-4-8-20(18)28/h3-12,15-16,27,29-30H,13-14H2,1-2H3/t16-,27-/m0/s1
InChIKeyOXIVWMAVUPUMCJ-OQRWROFFSA-N
MW460.96 g/mol
LogP6.34
Rot. Bonds4

About (6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1045630) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is (6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1045630
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name(6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c(OC)c1
InChIInChI=1S/C27H25ClN2O3/c1-32-17-11-12-19(25(15-17)33-2)27-26-23(29-21-9-5-6-10-22(21)30-27)13-16(14-24(26)31)18-7-3-4-8-20(18)28/h3-12,15-16,27,29-30H,13-14H2,1-2H3/t16-,27-/m0/s1
InChIKeyOXIVWMAVUPUMCJ-OQRWROFFSA-N
XLogP6.34
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R,9R)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1045629
9-(2-chlorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2919855
6-(2,4-dichlorophenyl)-9-(2,5-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062746
(6R,9S)-6-(2,4-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1046175
6-(2-chlorophenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3558873
9-(2,5-dimethoxyphenyl)-6-(2-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062775
9-(2-chlorophenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061301
6-(2,4-dichlorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3131418
6-(2,6-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062250
6-(3,4-dichlorophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061260
6-(3-bromophenyl)-9-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064531
(6S,9S)-9-(2-chlorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1044367

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1045630) is (6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2Cl)C3)c(OC)c1.
What is the InChIKey of (6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is OXIVWMAVUPUMCJ-OQRWROFFSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-32-17-11-12-19(25(15-17)33-2)27-26-23(29-21-9-5-6-10-22(21)30-27)13-16(14-24(26)31)18-7-3-4-8-20(18)28/h3-12,15-16,27,29-30H,13-14H2,1-2H3/t16-,27-/m0/s1.
What are the key properties of (6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 460.96 g/mol, XLogP of 6.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1045630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).