6-(3,4-dichlorophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C26H22Cl2N2O2 — CID 17061260

About 6-(3,4-dichlorophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(3,4-dichlorophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17061260) has the molecular formula C26H22Cl2N2O2 and a molecular weight of 465.38 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(3,4-dichlorophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17061260
• Molecular Formula: C26H22Cl2N2O2
• Molecular Weight: 465.38 g/mol
• Exact Mass: 464.11
• IUPAC Name: 6-(3,4-dichlorophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccccc1C1CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H22Cl2N2O2/c1-32-24-9-5-2-6-17(24)16-13-22-25(23(31)14-16)26(15-10-11-18(27)19(28)12-15)30-21-8-4-3-7-20(21)29-22/h2-12,16,26,29-30H,13-14H2,1H3
• InChIKey: FXQQDPVJQLIPBO-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 50.36 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	465.38
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 6-(3,4-dichlorophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17061260) is 6-(3,4-dichlorophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 6-(3,4-dichlorophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 6-(3,4-dichlorophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccccc1C1CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 6-(3,4-dichlorophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is FXQQDPVJQLIPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O2/c1-32-24-9-5-2-6-17(24)16-13-22-25(23(31)14-16)26(15-10-11-18(27)19(28)12-15)30-21-8-4-3-7-20(21)29-22/h2-12,16,26,29-30H,13-14H2,1H3.

What are the key properties of 6-(3,4-dichlorophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

6-(3,4-dichlorophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 465.38 g/mol, XLogP of 6.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,4-dichlorophenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17061260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).