(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-fluoro-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline

C26H24F4N2O3S — CID 163978836

About (6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-fluoro-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline

(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-fluoro-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline (PubChem CID 163978836) has the molecular formula C26H24F4N2O3S and a molecular weight of 520.55 g/mol. Its IUPAC name is (6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-fluoro-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline.

Molecular Properties

• Compound Name: (6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-fluoro-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline
• PubChem CID: 163978836
• Molecular Formula: C26H24F4N2O3S
• Molecular Weight: 520.55 g/mol
• Exact Mass: 520.14
• IUPAC Name: (6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-fluoro-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@@H]3CC(F)CCN3c3ccc(-c4cc(F)cc(OC(F)F)c4)cc32)c1
• InChI: InChI=1S/C26H24F4N2O3S/c1-16-3-2-4-23(9-16)36(33,34)32-15-21-13-19(27)7-8-31(21)24-6-5-17(12-25(24)32)18-10-20(28)14-22(11-18)35-26(29)30/h2-6,9-12,14,19,21,26H,7-8,13,15H2,1H3/t19?,21-/m0/s1
• InChIKey: JHOKLGWQKAIWJM-QWAKEFERSA-N
• XLogP: 5.92
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.55
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-fluoro-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline?

The IUPAC name of (6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-fluoro-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline (CID 163978836) is (6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-fluoro-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline.

What is the SMILES notation for (6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-fluoro-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline?

The canonical SMILES for (6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-fluoro-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline is Cc1cccc(S(=O)(=O)N2C[C@@H]3CC(F)CCN3c3ccc(-c4cc(F)cc(OC(F)F)c4)cc32)c1.

What is the InChIKey of (6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-fluoro-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline?

The InChIKey is JHOKLGWQKAIWJM-QWAKEFERSA-N. The full InChI is InChI=1S/C26H24F4N2O3S/c1-16-3-2-4-23(9-16)36(33,34)32-15-21-13-19(27)7-8-31(21)24-6-5-17(12-25(24)32)18-10-20(28)14-22(11-18)35-26(29)30/h2-6,9-12,14,19,21,26H,7-8,13,15H2,1H3/t19?,21-/m0/s1.

What are the key properties of (6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-fluoro-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline?

(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-fluoro-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline has a molecular weight of 520.55 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-fluoro-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline is sourced from PubChem (CID 163978836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).