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

C26H23ClN2O2 — CID 2919855

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

9-(2-chlorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2919855) has the molecular formula C26H23ClN2O2 and a molecular weight of 430.94 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(2-chlorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 2919855
• Molecular Formula: C26H23ClN2O2
• Molecular Weight: 430.94 g/mol
• Exact Mass: 430.14
• IUPAC Name: 9-(2-chlorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)c1
• InChI: InChI=1S/C26H23ClN2O2/c1-31-18-8-6-7-16(13-18)26-25-23(28-21-11-4-5-12-22(21)29-26)14-17(15-24(25)30)19-9-2-3-10-20(19)27/h2-13,17,26,28-29H,14-15H2,1H3
• InChIKey: GTMALCFWCWTLHG-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.94
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-(2-chlorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2919855) is 9-(2-chlorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-(2-chlorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2Cl)C3)c1.

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

The InChIKey is GTMALCFWCWTLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O2/c1-31-18-8-6-7-16(13-18)26-25-23(28-21-11-4-5-12-22(21)29-26)14-17(15-24(25)30)19-9-2-3-10-20(19)27/h2-13,17,26,28-29H,14-15H2,1H3.

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

9-(2-chlorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 430.94 g/mol, XLogP of 6.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-chlorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2919855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).