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

C27H26ClN3O — CID 7084355

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

(6S,9R)-9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7084355) has the molecular formula C27H26ClN3O and a molecular weight of 443.98 g/mol. Its IUPAC name is (6S,9R)-9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9R)-9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 7084355
• Molecular Formula: C27H26ClN3O
• Molecular Weight: 443.98 g/mol
• Exact Mass: 443.18
• IUPAC Name: (6S,9R)-9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CN(C)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1
• InChI: InChI=1S/C27H26ClN3O/c1-31(2)21-13-9-18(10-14-21)27-26-24(29-22-5-3-4-6-23(22)30-27)15-19(16-25(26)32)17-7-11-20(28)12-8-17/h3-14,19,27,29-30H,15-16H2,1-2H3/t19-,27+/m1/s1
• InChIKey: UXBLMKHKNIFXDS-WINIVTDRSA-N
• XLogP: 6.39
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.98
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6S,9R)-9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7084355) is (6S,9R)-9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6S,9R)-9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6S,9R)-9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CN(C)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(Cl)cc2)C3)cc1.

What is the InChIKey of (6S,9R)-9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is UXBLMKHKNIFXDS-WINIVTDRSA-N. The full InChI is InChI=1S/C27H26ClN3O/c1-31(2)21-13-9-18(10-14-21)27-26-24(29-22-5-3-4-6-23(22)30-27)15-19(16-25(26)32)17-7-11-20(28)12-8-17/h3-14,19,27,29-30H,15-16H2,1-2H3/t19-,27+/m1/s1.

What are the key properties of (6S,9R)-9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

(6S,9R)-9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 443.98 g/mol, XLogP of 6.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R)-9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7084355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).