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

C32H36FNO6S — CID 118563150

IUPAC(2S)-2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2cccc(F)c2-3)ccc2c1CCCO2
InChIInChI=1S/C32H36FNO6S/c1-17-21-11-9-15-39-24(21)14-13-22(17)25-18(2)26-28-20(10-8-12-23(28)33)16-34(41(7,37)38)29(26)19(3)27(25)30(31(35)36)40-32(4,5)6/h8,10,12-14,30H,9,11,15-16H2,1-7H3,(H,35,36)/t30-/m0/s1
InChIKeyDSNVHXOMJZVSHI-PMERELPUSA-N
MW581.71 g/mol
LogP6.63
Rot. Bonds5

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

(2S)-2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563150) has the molecular formula C32H36FNO6S and a molecular weight of 581.71 g/mol. Its IUPAC name is (2S)-2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118563150
Molecular FormulaC32H36FNO6S
Molecular Weight581.71 g/mol
Exact Mass581.22
IUPAC Name(2S)-2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2cccc(F)c2-3)ccc2c1CCCO2
InChIInChI=1S/C32H36FNO6S/c1-17-21-11-9-15-39-24(21)14-13-22(17)25-18(2)26-28-20(10-8-12-23(28)33)16-34(41(7,37)38)29(26)19(3)27(25)30(31(35)36)40-32(4,5)6/h8,10,12-14,30H,9,11,15-16H2,1-7H3,(H,35,36)/t30-/m0/s1
InChIKeyDSNVHXOMJZVSHI-PMERELPUSA-N
XLogP6.63
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-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-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563150) is (2S)-2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-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-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1c(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2cccc(F)c2-3)ccc2c1CCCO2.
What is the InChIKey of (2S)-2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is DSNVHXOMJZVSHI-PMERELPUSA-N. The full InChI is InChI=1S/C32H36FNO6S/c1-17-21-11-9-15-39-24(21)14-13-22(17)25-18(2)26-28-20(10-8-12-23(28)33)16-34(41(7,37)38)29(26)19(3)27(25)30(31(35)36)40-32(4,5)6/h8,10,12-14,30H,9,11,15-16H2,1-7H3,(H,35,36)/t30-/m0/s1.
What are the key properties of (2S)-2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 581.71 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[10-fluoro-1,4-dimethyl-2-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).