1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C23H37FN2O4S — CID 140684436

IUPAC1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC(F)C(S(C)(=O)=O)C3)CC2N(C(=O)C2CCC2)C[C@@H]1C
InChIInChI=1S/C23H37FN2O4S/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/h14,16-22H,4-13H2,1-3H3/t14-,17?,18?,19?,20?,21?,22?/m0/s1
InChIKeyKVJLCAKVCZHNBE-WWFGSXKLSA-N
MW456.62 g/mol
LogP2.95
Rot. Bonds3

About 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684436) has the molecular formula C23H37FN2O4S and a molecular weight of 456.62 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140684436
Molecular FormulaC23H37FN2O4S
Molecular Weight456.62 g/mol
Exact Mass456.25
IUPAC Name1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC(F)C(S(C)(=O)=O)C3)CC2N(C(=O)C2CCC2)C[C@@H]1C
InChIInChI=1S/C23H37FN2O4S/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/h14,16-22H,4-13H2,1-3H3/t14-,17?,18?,19?,20?,21?,22?/m0/s1
InChIKeyKVJLCAKVCZHNBE-WWFGSXKLSA-N
XLogP2.95
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684436) is 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-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-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is KVJLCAKVCZHNBE-WWFGSXKLSA-N. The full InChI is InChI=1S/C23H37FN2O4S/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/h14,16-22H,4-13H2,1-3H3/t14-,17?,18?,19?,20?,21?,22?/m0/s1.
What are the key properties of 1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 456.62 g/mol, XLogP of 2.95, 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-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).