1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

C23H25FN2O4S — CID 118079149

IUPAC1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(F)c(S(C)(=O)=O)c3)cc2N(C(=O)C2CCC2)C[C@@H]1C
InChIInChI=1S/C23H25FN2O4S/c1-14-13-25(23(28)16-5-4-6-16)21-11-17(8-10-20(21)26(14)15(2)27)18-7-9-19(24)22(12-18)31(3,29)30/h7-12,14,16H,4-6,13H2,1-3H3/t14-/m0/s1
InChIKeyIXPBZPHDOLQCFY-AWEZNQCLSA-N
MW444.53 g/mol
LogP3.78
Rot. Bonds3

About 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 118079149) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID118079149
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Name1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(F)c(S(C)(=O)=O)c3)cc2N(C(=O)C2CCC2)C[C@@H]1C
InChIInChI=1S/C23H25FN2O4S/c1-14-13-25(23(28)16-5-4-6-16)21-11-17(8-10-20(21)26(14)15(2)27)18-7-9-19(24)22(12-18)31(3,29)30/h7-12,14,16H,4-6,13H2,1-3H3/t14-/m0/s1
InChIKeyIXPBZPHDOLQCFY-AWEZNQCLSA-N
XLogP3.78
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (CID 118079149) is 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(F)c(S(C)(=O)=O)c3)cc2N(C(=O)C2CCC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is IXPBZPHDOLQCFY-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-14-13-25(23(28)16-5-4-6-16)21-11-17(8-10-20(21)26(14)15(2)27)18-7-9-19(24)22(12-18)31(3,29)30/h7-12,14,16H,4-6,13H2,1-3H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 444.53 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118079149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).