6-(2,4-dichlorophenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C27H25Cl2N3O — CID 17064670

About 6-(2,4-dichlorophenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(2,4-dichlorophenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17064670) has the molecular formula C27H25Cl2N3O and a molecular weight of 478.42 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(2,4-dichlorophenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17064670
• Molecular Formula: C27H25Cl2N3O
• Molecular Weight: 478.42 g/mol
• Exact Mass: 477.14
• IUPAC Name: 6-(2,4-dichlorophenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CN(C)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(Cl)cc2Cl)cc1
• InChI: InChI=1S/C27H25Cl2N3O/c1-32(2)19-10-7-16(8-11-19)17-13-24-26(25(33)14-17)27(20-12-9-18(28)15-21(20)29)31-23-6-4-3-5-22(23)30-24/h3-12,15,17,27,30-31H,13-14H2,1-2H3
• InChIKey: FDNOUEUJIVGZLY-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.42
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 6-(2,4-dichlorophenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17064670) is 6-(2,4-dichlorophenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 6-(2,4-dichlorophenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 6-(2,4-dichlorophenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CN(C)c1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(Cl)cc2Cl)cc1.

What is the InChIKey of 6-(2,4-dichlorophenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is FDNOUEUJIVGZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O/c1-32(2)19-10-7-16(8-11-19)17-13-24-26(25(33)14-17)27(20-12-9-18(28)15-21(20)29)31-23-6-4-3-5-22(23)30-24/h3-12,15,17,27,30-31H,13-14H2,1-2H3.

What are the key properties of 6-(2,4-dichlorophenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

6-(2,4-dichlorophenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 478.42 g/mol, XLogP of 7.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-dichlorophenyl)-9-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17064670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).