(6S,9S)-6-(3,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C27H24Cl2N2O3 — CID 7093599

About (6S,9S)-6-(3,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S,9S)-6-(3,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7093599) has the molecular formula C27H24Cl2N2O3 and a molecular weight of 495.41 g/mol. Its IUPAC name is (6S,9S)-6-(3,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9S)-6-(3,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 7093599
• Molecular Formula: C27H24Cl2N2O3
• Molecular Weight: 495.41 g/mol
• Exact Mass: 494.12
• IUPAC Name: (6S,9S)-6-(3,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)c(Cl)c2)cc1OC
• InChI: InChI=1S/C27H24Cl2N2O3/c1-33-24-10-8-15(14-25(24)34-2)17-12-22-26(23(32)13-17)27(16-7-9-18(28)19(29)11-16)31-21-6-4-3-5-20(21)30-22/h3-11,14,17,27,30-31H,12-13H2,1-2H3/t17-,27-/m0/s1
• InChIKey: HYNFUZRDUBKOIQ-SOKVYYICSA-N
• XLogP: 6.99
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.41
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-6-(3,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6S,9S)-6-(3,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7093599) is (6S,9S)-6-(3,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6S,9S)-6-(3,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6S,9S)-6-(3,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(Cl)c(Cl)c2)cc1OC.

What is the InChIKey of (6S,9S)-6-(3,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is HYNFUZRDUBKOIQ-SOKVYYICSA-N. The full InChI is InChI=1S/C27H24Cl2N2O3/c1-33-24-10-8-15(14-25(24)34-2)17-12-22-26(23(32)13-17)27(16-7-9-18(28)19(29)11-16)31-21-6-4-3-5-20(21)30-22/h3-11,14,17,27,30-31H,12-13H2,1-2H3/t17-,27-/m0/s1.

What are the key properties of (6S,9S)-6-(3,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

(6S,9S)-6-(3,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 495.41 g/mol, XLogP of 6.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S)-6-(3,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7093599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).