2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetic acid

C28H27F3N2O6S — CID 163530697

About 2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetic acid

2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetic acid (PubChem CID 163530697) has the molecular formula C28H27F3N2O6S and a molecular weight of 576.59 g/mol. Its IUPAC name is 2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetic acid
• PubChem CID: 163530697
• Molecular Formula: C28H27F3N2O6S
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.15
• IUPAC Name: 2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetic acid
• SMILES: Cc1cccc(S(=O)(=O)N2C[C@@H]3CC(OCC(=O)O)CCN3c3ccc(-c4cc(F)cc(OC(F)F)c4)cc32)c1
• InChI: InChI=1S/C28H27F3N2O6S/c1-17-3-2-4-24(9-17)40(36,37)33-15-21-14-22(38-16-27(34)35)7-8-32(21)25-6-5-18(12-26(25)33)19-10-20(29)13-23(11-19)39-28(30)31/h2-6,9-13,21-22,28H,7-8,14-16H2,1H3,(H,34,35)/t21-,22?/m0/s1
• InChIKey: DSSZDMICZVQJME-HMTLIYDFSA-N
• XLogP: 5.05
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetic acid (CID 163530697) is 2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetic acid.

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

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

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

The InChIKey is DSSZDMICZVQJME-HMTLIYDFSA-N. The full InChI is InChI=1S/C28H27F3N2O6S/c1-17-3-2-4-24(9-17)40(36,37)33-15-21-14-22(38-16-27(34)35)7-8-32(21)25-6-5-18(12-26(25)33)19-10-20(29)13-23(11-19)39-28(30)31/h2-6,9-13,21-22,28H,7-8,14-16H2,1H3,(H,34,35)/t21-,22?/m0/s1.

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

2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetic acid has a molecular weight of 576.59 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetic acid is sourced from PubChem (CID 163530697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).