(2S)-2-(7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-2-quinolin-8-yl-6H-phenanthridin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H30F2N2O5S — CID 118563167

About (2S)-2-(7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-2-quinolin-8-yl-6H-phenanthridin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-(7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-2-quinolin-8-yl-6H-phenanthridin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563167) has the molecular formula C31H30F2N2O5S and a molecular weight of 580.65 g/mol. Its IUPAC name is (2S)-2-(7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-2-quinolin-8-yl-6H-phenanthridin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-(7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-2-quinolin-8-yl-6H-phenanthridin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118563167
• Molecular Formula: C31H30F2N2O5S
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.18
• IUPAC Name: (2S)-2-(7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-2-quinolin-8-yl-6H-phenanthridin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c(-c2cccc3cccnc23)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1c(F)ccc(F)c1CN2S(C)(=O)=O
• InChI: InChI=1S/C31H30F2N2O5S/c1-16-23(19-11-7-9-18-10-8-14-34-27(18)19)25(29(30(36)37)40-31(3,4)5)17(2)28-24(16)26-20(15-35(28)41(6,38)39)21(32)12-13-22(26)33/h7-14,29H,15H2,1-6H3,(H,36,37)/t29-/m0/s1
• InChIKey: CPJCCRKJNAFDCF-LJAQVGFWSA-N
• XLogP: 6.68
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-2-quinolin-8-yl-6H-phenanthridin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-(7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-2-quinolin-8-yl-6H-phenanthridin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563167) is (2S)-2-(7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-2-quinolin-8-yl-6H-phenanthridin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-(7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-2-quinolin-8-yl-6H-phenanthridin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-(7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-2-quinolin-8-yl-6H-phenanthridin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2cccc3cccnc23)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1c(F)ccc(F)c1CN2S(C)(=O)=O.

What is the InChIKey of (2S)-2-(7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-2-quinolin-8-yl-6H-phenanthridin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is CPJCCRKJNAFDCF-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30F2N2O5S/c1-16-23(19-11-7-9-18-10-8-14-34-27(18)19)25(29(30(36)37)40-31(3,4)5)17(2)28-24(16)26-20(15-35(28)41(6,38)39)21(32)12-13-22(26)33/h7-14,29H,15H2,1-6H3,(H,36,37)/t29-/m0/s1.

What are the key properties of (2S)-2-(7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-2-quinolin-8-yl-6H-phenanthridin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-(7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-2-quinolin-8-yl-6H-phenanthridin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 580.65 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(7,10-difluoro-1,4-dimethyl-5-methylsulfonyl-2-quinolin-8-yl-6H-phenanthridin-3-yl)-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).