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

C30H34FNO5S — CID 118583950

IUPAC(2S)-2-[7-fluoro-1,4,10-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2c(F)ccc(C)c2-3)cc1
InChIInChI=1S/C30H34FNO5S/c1-16-9-12-20(13-10-16)24-18(3)25-23-17(2)11-14-22(31)21(23)15-32(38(8,35)36)27(25)19(4)26(24)28(29(33)34)37-30(5,6)7/h9-14,28H,15H2,1-8H3,(H,33,34)/t28-/m0/s1
InChIKeyWSKCMIWLFGUHQO-NDEPHWFRSA-N
MW539.67 g/mol
LogP6.61
Rot. Bonds5

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

(2S)-2-[7-fluoro-1,4,10-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118583950) has the molecular formula C30H34FNO5S and a molecular weight of 539.67 g/mol. Its IUPAC name is (2S)-2-[7-fluoro-1,4,10-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-fluoro-1,4,10-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118583950
Molecular FormulaC30H34FNO5S
Molecular Weight539.67 g/mol
Exact Mass539.21
IUPAC Name(2S)-2-[7-fluoro-1,4,10-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2c(F)ccc(C)c2-3)cc1
InChIInChI=1S/C30H34FNO5S/c1-16-9-12-20(13-10-16)24-18(3)25-23-17(2)11-14-22(31)21(23)15-32(38(8,35)36)27(25)19(4)26(24)28(29(33)34)37-30(5,6)7/h9-14,28H,15H2,1-8H3,(H,33,34)/t28-/m0/s1
InChIKeyWSKCMIWLFGUHQO-NDEPHWFRSA-N
XLogP6.61
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-fluoro-1,4,10-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-fluoro-1,4,10-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118583950) is (2S)-2-[7-fluoro-1,4,10-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7-fluoro-1,4,10-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-fluoro-1,4,10-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2c(F)ccc(C)c2-3)cc1.
What is the InChIKey of (2S)-2-[7-fluoro-1,4,10-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WSKCMIWLFGUHQO-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H34FNO5S/c1-16-9-12-20(13-10-16)24-18(3)25-23-17(2)11-14-22(31)21(23)15-32(38(8,35)36)27(25)19(4)26(24)28(29(33)34)37-30(5,6)7/h9-14,28H,15H2,1-8H3,(H,33,34)/t28-/m0/s1.
What are the key properties of (2S)-2-[7-fluoro-1,4,10-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-fluoro-1,4,10-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 539.67 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-fluoro-1,4,10-trimethyl-2-(4-methylphenyl)-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118583950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).