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

C25H20ClFN2O — CID 7088684

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

(6S,9S)-9-(4-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7088684) has the molecular formula C25H20ClFN2O and a molecular weight of 418.90 g/mol. Its IUPAC name is (6S,9S)-9-(4-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9S)-9-(4-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 7088684
• Molecular Formula: C25H20ClFN2O
• Molecular Weight: 418.90 g/mol
• Exact Mass: 418.12
• IUPAC Name: (6S,9S)-9-(4-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccccc1F)Nc1ccccc1N2
• InChI: InChI=1S/C25H20ClFN2O/c26-17-11-9-15(10-12-17)16-13-22-24(23(30)14-16)25(18-5-1-2-6-19(18)27)29-21-8-4-3-7-20(21)28-22/h1-12,16,25,28-29H,13-14H2/t16-,25+/m0/s1
• InChIKey: RQHGJFAEUHOWSW-IVCQMTBJSA-N
• XLogP: 6.46
• 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	418.90
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (6S,9S)-9-(4-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7088684) is (6S,9S)-9-(4-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6S,9S)-9-(4-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@@H](c2ccc(Cl)cc2)CC2=C1[C@@H](c1ccccc1F)Nc1ccccc1N2.

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

The InChIKey is RQHGJFAEUHOWSW-IVCQMTBJSA-N. The full InChI is InChI=1S/C25H20ClFN2O/c26-17-11-9-15(10-12-17)16-13-22-24(23(30)14-16)25(18-5-1-2-6-19(18)27)29-21-8-4-3-7-20(21)28-22/h1-12,16,25,28-29H,13-14H2/t16-,25+/m0/s1.

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

(6S,9S)-9-(4-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 418.90 g/mol, XLogP of 6.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S)-9-(4-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7088684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).