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

C27H25F3N2O5S — CID 163484800

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

(6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid (PubChem CID 163484800) has the molecular formula C27H25F3N2O5S and a molecular weight of 546.57 g/mol. Its IUPAC name is (6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid.

Molecular Properties

• Compound Name: (6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
• PubChem CID: 163484800
• Molecular Formula: C27H25F3N2O5S
• Molecular Weight: 546.57 g/mol
• Exact Mass: 546.14
• IUPAC Name: (6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@@H]3C[C@@H](C(=O)O)CCN3c3ccc(-c4cc(F)cc(OC(F)F)c4)cc32)c1
• InChI: InChI=1S/C27H25F3N2O5S/c1-16-3-2-4-23(9-16)38(35,36)32-15-21-11-18(26(33)34)7-8-31(21)24-6-5-17(13-25(24)32)19-10-20(28)14-22(12-19)37-27(29)30/h2-6,9-10,12-14,18,21,27H,7-8,11,15H2,1H3,(H,33,34)/t18-,21-/m0/s1
• InChIKey: CHRBFZUGOKBWLH-RXVVDRJESA-N
• XLogP: 5.28
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.57
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid (CID 163484800) is (6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid.

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

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

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

The InChIKey is CHRBFZUGOKBWLH-RXVVDRJESA-N. The full InChI is InChI=1S/C27H25F3N2O5S/c1-16-3-2-4-23(9-16)38(35,36)32-15-21-11-18(26(33)34)7-8-31(21)24-6-5-17(13-25(24)32)19-10-20(28)14-22(12-19)37-27(29)30/h2-6,9-10,12-14,18,21,27H,7-8,11,15H2,1H3,(H,33,34)/t18-,21-/m0/s1.

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

(6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid has a molecular weight of 546.57 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid is sourced from PubChem (CID 163484800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).