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

C23H18F2N2OS — CID 1046159

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

(6S,9R)-6-(2,5-difluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1046159) has the molecular formula C23H18F2N2OS and a molecular weight of 408.47 g/mol. Its IUPAC name is (6S,9R)-6-(2,5-difluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9R)-6-(2,5-difluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1046159
• Molecular Formula: C23H18F2N2OS
• Molecular Weight: 408.47 g/mol
• Exact Mass: 408.11
• IUPAC Name: (6S,9R)-6-(2,5-difluorophenyl)-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](c1cc(F)ccc1F)Nc1ccccc1N2
• InChI: InChI=1S/C23H18F2N2OS/c24-14-7-8-16(25)15(12-14)23-22-19(26-17-4-1-2-5-18(17)27-23)10-13(11-20(22)28)21-6-3-9-29-21/h1-9,12-13,23,26-27H,10-11H2/t13-,23-/m1/s1
• InChIKey: DLEVXBKUFWYCCK-JCQPUDPBSA-N
• XLogP: 6.01
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.47
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6S,9R)-6-(2,5-difluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1046159) is (6S,9R)-6-(2,5-difluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6S,9R)-6-(2,5-difluorophenyl)-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](c1cc(F)ccc1F)Nc1ccccc1N2.

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

The InChIKey is DLEVXBKUFWYCCK-JCQPUDPBSA-N. The full InChI is InChI=1S/C23H18F2N2OS/c24-14-7-8-16(25)15(12-14)23-22-19(26-17-4-1-2-5-18(17)27-23)10-13(11-20(22)28)21-6-3-9-29-21/h1-9,12-13,23,26-27H,10-11H2/t13-,23-/m1/s1.

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

(6S,9R)-6-(2,5-difluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 408.47 g/mol, XLogP of 6.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R)-6-(2,5-difluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1046159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).