(6R,9S)-6-(4-chlorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C23H19ClN2OS — CID 1073846

About (6R,9S)-6-(4-chlorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9S)-6-(4-chlorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1073846) has the molecular formula C23H19ClN2OS and a molecular weight of 406.94 g/mol. Its IUPAC name is (6R,9S)-6-(4-chlorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9S)-6-(4-chlorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1073846
• Molecular Formula: C23H19ClN2OS
• Molecular Weight: 406.94 g/mol
• Exact Mass: 406.09
• IUPAC Name: (6R,9S)-6-(4-chlorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc(Cl)cc1)Nc1ccccc1N2
• InChI: InChI=1S/C23H19ClN2OS/c24-16-9-7-14(8-10-16)23-22-19(25-17-4-1-2-5-18(17)26-23)12-15(13-20(22)27)21-6-3-11-28-21/h1-11,15,23,25-26H,12-13H2/t15-,23+/m0/s1
• InChIKey: HKVXNUIWLKKFIC-NPMXOYFQSA-N
• XLogP: 6.38
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.94
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6R,9S)-6-(4-chlorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1073846) is (6R,9S)-6-(4-chlorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6R,9S)-6-(4-chlorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc(Cl)cc1)Nc1ccccc1N2.

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

The InChIKey is HKVXNUIWLKKFIC-NPMXOYFQSA-N. The full InChI is InChI=1S/C23H19ClN2OS/c24-16-9-7-14(8-10-16)23-22-19(25-17-4-1-2-5-18(17)26-23)12-15(13-20(22)27)21-6-3-11-28-21/h1-11,15,23,25-26H,12-13H2/t15-,23+/m0/s1.

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

(6R,9S)-6-(4-chlorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 406.94 g/mol, XLogP of 6.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9S)-6-(4-chlorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1073846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).