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

C31H35FN2O5S — CID 118584037

IUPAC(2S)-2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(1,2,3,4-tetrahydroquinolin-7-yl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2ccc3c(c2)NCCC3)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)(=O)=O
InChIInChI=1S/C31H35FN2O5S/c1-17-24(20-13-12-19-10-8-14-33-23(19)15-20)26(29(30(35)36)39-31(3,4)5)18(2)28-25(17)27-21(9-7-11-22(27)32)16-34(28)40(6,37)38/h7,9,11-13,15,29,33H,8,10,14,16H2,1-6H3,(H,35,36)/t29-/m0/s1
InChIKeyIYLNPTOOGIYHSO-LJAQVGFWSA-N
MW566.70 g/mol
LogP6.36
Rot. Bonds5

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

(2S)-2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(1,2,3,4-tetrahydroquinolin-7-yl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118584037) has the molecular formula C31H35FN2O5S and a molecular weight of 566.70 g/mol. Its IUPAC name is (2S)-2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(1,2,3,4-tetrahydroquinolin-7-yl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(1,2,3,4-tetrahydroquinolin-7-yl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118584037
Molecular FormulaC31H35FN2O5S
Molecular Weight566.70 g/mol
Exact Mass566.23
IUPAC Name(2S)-2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(1,2,3,4-tetrahydroquinolin-7-yl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2ccc3c(c2)NCCC3)c([C@H](OC(C)(C)C)C(=O)O)c(C)c2c1-c1c(F)cccc1CN2S(C)(=O)=O
InChIInChI=1S/C31H35FN2O5S/c1-17-24(20-13-12-19-10-8-14-33-23(19)15-20)26(29(30(35)36)39-31(3,4)5)18(2)28-25(17)27-21(9-7-11-22(27)32)16-34(28)40(6,37)38/h7,9,11-13,15,29,33H,8,10,14,16H2,1-6H3,(H,35,36)/t29-/m0/s1
InChIKeyIYLNPTOOGIYHSO-LJAQVGFWSA-N
XLogP6.36
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(1,2,3,4-tetrahydroquinolin-7-yl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(1,2,3,4-tetrahydroquinolin-7-yl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(1,2,3,4-tetrahydroquinolin-7-yl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118584037) is (2S)-2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(1,2,3,4-tetrahydroquinolin-7-yl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(1,2,3,4-tetrahydroquinolin-7-yl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(1,2,3,4-tetrahydroquinolin-7-yl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2ccc3c(c2)NCCC3)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-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(1,2,3,4-tetrahydroquinolin-7-yl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is IYLNPTOOGIYHSO-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H35FN2O5S/c1-17-24(20-13-12-19-10-8-14-33-23(19)15-20)26(29(30(35)36)39-31(3,4)5)18(2)28-25(17)27-21(9-7-11-22(27)32)16-34(28)40(6,37)38/h7,9,11-13,15,29,33H,8,10,14,16H2,1-6H3,(H,35,36)/t29-/m0/s1.
What are the key properties of (2S)-2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(1,2,3,4-tetrahydroquinolin-7-yl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(1,2,3,4-tetrahydroquinolin-7-yl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 566.70 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[10-fluoro-1,4-dimethyl-5-methylsulfonyl-2-(1,2,3,4-tetrahydroquinolin-7-yl)-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118584037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).