(2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H34FNO6S — CID 118563144

About (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563144) has the molecular formula C31H34FNO6S and a molecular weight of 567.68 g/mol. Its IUPAC name is (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 118563144
• Molecular Formula: C31H34FNO6S
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.21
• IUPAC Name: (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1c(-c2ccc3c(c2)CCCO3)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)(=O)=O
• InChI: InChI=1S/C31H34FNO6S/c1-17-24(20-12-13-23-19(15-20)10-8-14-38-23)26(29(30(34)35)39-31(3,4)5)18(2)28-25(17)27-21(9-7-11-22(27)32)16-33(28)40(6,36)37/h7,9,11-13,15,29H,8,10,14,16H2,1-6H3,(H,34,35)/t29-/m0/s1
• InChIKey: ZUZMBTRWXSDIJB-LJAQVGFWSA-N
• XLogP: 6.32
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563144) is (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2ccc3c(c2)CCCO3)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)(=O)=O.

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

The InChIKey is ZUZMBTRWXSDIJB-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34FNO6S/c1-17-24(20-12-13-23-19(15-20)10-8-14-38-23)26(29(30(34)35)39-31(3,4)5)18(2)28-25(17)27-21(9-7-11-22(27)32)16-33(28)40(6,36)37/h7,9,11-13,15,29H,8,10,14,16H2,1-6H3,(H,34,35)/t29-/m0/s1.

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

(2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 567.68 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(3,4-dihydro-2H-chromen-6-yl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).