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

C25H41FN2O4S — CID 140684566

IUPAC1-[(2S)-4-(4-fluorocyclohexanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)C2CCC(F)CC2)C[C@@H]1C
InChIInChI=1S/C25H41FN2O4S/c1-16-15-27(25(30)19-4-9-21(26)10-5-19)24-14-20(8-13-23(24)28(16)17(2)29)18-6-11-22(12-7-18)33(3,31)32/h16,18-24H,4-15H2,1-3H3/t16-,18?,19?,20?,21?,22?,23?,24?/m0/s1
InChIKeyFOXQOXKIJRENGN-LLADYLFFSA-N
MW484.68 g/mol
LogP3.73
Rot. Bonds3

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

1-[(2S)-4-(4-fluorocyclohexanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684566) has the molecular formula C25H41FN2O4S and a molecular weight of 484.68 g/mol. Its IUPAC name is 1-[(2S)-4-(4-fluorocyclohexanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(4-fluorocyclohexanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140684566
Molecular FormulaC25H41FN2O4S
Molecular Weight484.68 g/mol
Exact Mass484.28
IUPAC Name1-[(2S)-4-(4-fluorocyclohexanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)C2CCC(F)CC2)C[C@@H]1C
InChIInChI=1S/C25H41FN2O4S/c1-16-15-27(25(30)19-4-9-21(26)10-5-19)24-14-20(8-13-23(24)28(16)17(2)29)18-6-11-22(12-7-18)33(3,31)32/h16,18-24H,4-15H2,1-3H3/t16-,18?,19?,20?,21?,22?,23?,24?/m0/s1
InChIKeyFOXQOXKIJRENGN-LLADYLFFSA-N
XLogP3.73
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.68
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-fluorocyclohexanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(4-fluorocyclohexanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684566) is 1-[(2S)-4-(4-fluorocyclohexanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(4-fluorocyclohexanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(4-fluorocyclohexanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)C2CCC(F)CC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(4-fluorocyclohexanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is FOXQOXKIJRENGN-LLADYLFFSA-N. The full InChI is InChI=1S/C25H41FN2O4S/c1-16-15-27(25(30)19-4-9-21(26)10-5-19)24-14-20(8-13-23(24)28(16)17(2)29)18-6-11-22(12-7-18)33(3,31)32/h16,18-24H,4-15H2,1-3H3/t16-,18?,19?,20?,21?,22?,23?,24?/m0/s1.
What are the key properties of 1-[(2S)-4-(4-fluorocyclohexanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(4-fluorocyclohexanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 484.68 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(4-fluorocyclohexanecarbonyl)-2-methyl-6-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).