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

C25H20Cl2N2O — CID 2883883

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

6-(2,4-dichlorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2883883) has the molecular formula C25H20Cl2N2O and a molecular weight of 435.35 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(2,4-dichlorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 2883883
• Molecular Formula: C25H20Cl2N2O
• Molecular Weight: 435.35 g/mol
• Exact Mass: 434.10
• IUPAC Name: 6-(2,4-dichlorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: O=C1CC(c2ccccc2)CC2=C1C(c1ccc(Cl)cc1Cl)Nc1ccccc1N2
• InChI: InChI=1S/C25H20Cl2N2O/c26-17-10-11-18(19(27)14-17)25-24-22(28-20-8-4-5-9-21(20)29-25)12-16(13-23(24)30)15-6-2-1-3-7-15/h1-11,14,16,25,28-29H,12-13H2
• InChIKey: NNEXSNHINRWDGU-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.35
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 6-(2,4-dichlorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2883883) is 6-(2,4-dichlorophenyl)-9-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-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 6-(2,4-dichlorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccccc2)CC2=C1C(c1ccc(Cl)cc1Cl)Nc1ccccc1N2.

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

The InChIKey is NNEXSNHINRWDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O/c26-17-10-11-18(19(27)14-17)25-24-22(28-20-8-4-5-9-21(20)29-25)12-16(13-23(24)30)15-6-2-1-3-7-15/h1-11,14,16,25,28-29H,12-13H2.

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

6-(2,4-dichlorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 435.35 g/mol, XLogP of 6.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,4-dichlorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2883883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).