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

C31H36FNO6S — CID 118584098

IUPAC(2S)-2-[10-fluoro-2-[2-(methoxymethyl)-4-methylphenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOCc1cc(C)ccc1-c1c(C)c2c(c(C)c1[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc1cccc(F)c1-2
InChIInChI=1S/C31H36FNO6S/c1-17-12-13-22(21(14-17)16-38-7)24-18(2)25-27-20(10-9-11-23(27)32)15-33(40(8,36)37)28(25)19(3)26(24)29(30(34)35)39-31(4,5)6/h9-14,29H,15-16H2,1-8H3,(H,34,35)/t29-/m0/s1
InChIKeyVFRYOXZOCOEGMI-LJAQVGFWSA-N
MW569.70 g/mol
LogP6.45
Rot. Bonds7

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

(2S)-2-[10-fluoro-2-[2-(methoxymethyl)-4-methylphenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118584098) has the molecular formula C31H36FNO6S and a molecular weight of 569.70 g/mol. Its IUPAC name is (2S)-2-[10-fluoro-2-[2-(methoxymethyl)-4-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-[2-(methoxymethyl)-4-methylphenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118584098
Molecular FormulaC31H36FNO6S
Molecular Weight569.70 g/mol
Exact Mass569.22
IUPAC Name(2S)-2-[10-fluoro-2-[2-(methoxymethyl)-4-methylphenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOCc1cc(C)ccc1-c1c(C)c2c(c(C)c1[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc1cccc(F)c1-2
InChIInChI=1S/C31H36FNO6S/c1-17-12-13-22(21(14-17)16-38-7)24-18(2)25-27-20(10-9-11-23(27)32)15-33(40(8,36)37)28(25)19(3)26(24)29(30(34)35)39-31(4,5)6/h9-14,29H,15-16H2,1-8H3,(H,34,35)/t29-/m0/s1
InChIKeyVFRYOXZOCOEGMI-LJAQVGFWSA-N
XLogP6.45
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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CID 86575487
CID 86575487
CID 86575488
CID 86575488
CID 90380378
CID 90380378
CID 90380419
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CID 118562985
CID 118562985
CID 118562992
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CID 118563075
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CID 118563116
CID 118563116

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[10-fluoro-2-[2-(methoxymethyl)-4-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-[2-(methoxymethyl)-4-methylphenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118584098) is (2S)-2-[10-fluoro-2-[2-(methoxymethyl)-4-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-[2-(methoxymethyl)-4-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-[2-(methoxymethyl)-4-methylphenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COCc1cc(C)ccc1-c1c(C)c2c(c(C)c1[C@H](OC(C)(C)C)C(=O)O)N(S(C)(=O)=O)Cc1cccc(F)c1-2.
What is the InChIKey of (2S)-2-[10-fluoro-2-[2-(methoxymethyl)-4-methylphenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VFRYOXZOCOEGMI-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H36FNO6S/c1-17-12-13-22(21(14-17)16-38-7)24-18(2)25-27-20(10-9-11-23(27)32)15-33(40(8,36)37)28(25)19(3)26(24)29(30(34)35)39-31(4,5)6/h9-14,29H,15-16H2,1-8H3,(H,34,35)/t29-/m0/s1.
What are the key properties of (2S)-2-[10-fluoro-2-[2-(methoxymethyl)-4-methylphenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[10-fluoro-2-[2-(methoxymethyl)-4-methylphenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 569.70 g/mol, XLogP of 6.45, 7 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-[2-(methoxymethyl)-4-methylphenyl]-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118584098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).