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

C30H34FNO6S — CID 118563228

IUPAC(2S)-2-[10-fluoro-2-(4-methoxy-2-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2cccc(F)c2-3)c(C)c1
InChIInChI=1S/C30H34FNO6S/c1-16-14-20(37-7)12-13-21(16)23-17(2)24-26-19(10-9-11-22(26)31)15-32(39(8,35)36)27(24)18(3)25(23)28(29(33)34)38-30(4,5)6/h9-14,28H,15H2,1-8H3,(H,33,34)/t28-/m0/s1
InChIKeyMTWSUQHVDJHLFZ-NDEPHWFRSA-N
MW555.67 g/mol
LogP6.31
Rot. Bonds6

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

(2S)-2-[10-fluoro-2-(4-methoxy-2-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118563228) has the molecular formula C30H34FNO6S and a molecular weight of 555.67 g/mol. Its IUPAC name is (2S)-2-[10-fluoro-2-(4-methoxy-2-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[10-fluoro-2-(4-methoxy-2-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118563228
Molecular FormulaC30H34FNO6S
Molecular Weight555.67 g/mol
Exact Mass555.21
IUPAC Name(2S)-2-[10-fluoro-2-(4-methoxy-2-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2cccc(F)c2-3)c(C)c1
InChIInChI=1S/C30H34FNO6S/c1-16-14-20(37-7)12-13-21(16)23-17(2)24-26-19(10-9-11-22(26)31)15-32(39(8,35)36)27(24)18(3)25(23)28(29(33)34)38-30(4,5)6/h9-14,28H,15H2,1-8H3,(H,33,34)/t28-/m0/s1
InChIKeyMTWSUQHVDJHLFZ-NDEPHWFRSA-N
XLogP6.31
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.67
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[10-fluoro-2-(4-methoxy-2-methylphenyl)-1,4-dimethyl-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-2-(4-methoxy-2-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[10-fluoro-2-(4-methoxy-2-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118563228) is (2S)-2-[10-fluoro-2-(4-methoxy-2-methylphenyl)-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-[10-fluoro-2-(4-methoxy-2-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[10-fluoro-2-(4-methoxy-2-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccc(-c2c(C)c3c(c(C)c2[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc2cccc(F)c2-3)c(C)c1.
What is the InChIKey of (2S)-2-[10-fluoro-2-(4-methoxy-2-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is MTWSUQHVDJHLFZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H34FNO6S/c1-16-14-20(37-7)12-13-21(16)23-17(2)24-26-19(10-9-11-22(26)31)15-32(39(8,35)36)27(24)18(3)25(23)28(29(33)34)38-30(4,5)6/h9-14,28H,15H2,1-8H3,(H,33,34)/t28-/m0/s1.
What are the key properties of (2S)-2-[10-fluoro-2-(4-methoxy-2-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[10-fluoro-2-(4-methoxy-2-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 555.67 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[10-fluoro-2-(4-methoxy-2-methylphenyl)-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118563228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).