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

C23H25FN2O4S — CID 118079206

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

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

1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 118079206) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID118079206
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Name1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)c(F)c3)cc2N(C(=O)C2CCC2)C[C@@H]1C
InChIInChI=1S/C23H25FN2O4S/c1-14-13-25(23(28)16-5-4-6-16)21-12-18(7-9-20(21)26(14)15(2)27)17-8-10-22(19(24)11-17)31(3,29)30/h7-12,14,16H,4-6,13H2,1-3H3/t14-/m0/s1
InChIKeyMZTHFNNWNOJKCR-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 118079501
CID 118079501
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080153
propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118080562
N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-4-propan-2-ylbenzenesulfonamide
CID 89659444
1-[4-(2-Fluorophenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 20970729
4-(2-(4-(methylsulfonyl)phenyl)acetyl)-3,4-dihydroquinoxalin-2(1H)-one
CID 16864012
N-(2-(cyclopropanecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)-3-(4-(methylsulfonyl)phenyl)propanamide
CID 91624485
N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]methanesulfonamide
CID 21300612
3-Amino-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]piperidin-2-one
CID 22313479
1-Ethyl-3-(4-methylsulfonylphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
CID 68261862
(3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078860
(3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078937

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (CID 118079206) is 1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)c(F)c3)cc2N(C(=O)C2CCC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is MZTHFNNWNOJKCR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-14-13-25(23(28)16-5-4-6-16)21-12-18(7-9-20(21)26(14)15(2)27)17-8-10-22(19(24)11-17)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-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-fluoro-4-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-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118079206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).