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

C26H22Cl2N2O2 — CID 3978384

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

2-chloro-9-(4-chlorophenyl)-6-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3978384) has the molecular formula C26H22Cl2N2O2 and a molecular weight of 465.38 g/mol. Its IUPAC name is 2-chloro-9-(4-chlorophenyl)-6-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 2-chloro-9-(4-chlorophenyl)-6-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 3978384
• Molecular Formula: C26H22Cl2N2O2
• Molecular Weight: 465.38 g/mol
• Exact Mass: 464.11
• IUPAC Name: 2-chloro-9-(4-chlorophenyl)-6-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc(C2Nc3ccc(Cl)cc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc1
• InChI: InChI=1S/C26H22Cl2N2O2/c1-32-20-9-4-16(5-10-20)26-25-23(29-22-14-19(28)8-11-21(22)30-26)12-17(13-24(25)31)15-2-6-18(27)7-3-15/h2-11,14,17,26,29-30H,12-13H2,1H3
• InChIKey: CSVPCYJRCVRJMK-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 2-chloro-9-(4-chlorophenyl)-6-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 2-chloro-9-(4-chlorophenyl)-6-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3978384) is 2-chloro-9-(4-chlorophenyl)-6-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 2-chloro-9-(4-chlorophenyl)-6-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2Nc3ccc(Cl)cc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc1.

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

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

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

2-chloro-9-(4-chlorophenyl)-6-(4-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 2-chloro-9-(4-chlorophenyl)-6-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3978384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).