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

C22H35FN2O4S — CID 118080908

IUPAC1-[(2S)-4-(cyclopropanecarbonyl)-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)C2CC2)C[C@@H]1C
InChIInChI=1S/C22H35FN2O4S/c1-13-12-24(22(27)15-4-5-15)20-10-16(7-9-19(20)25(13)14(2)26)17-6-8-18(23)21(11-17)30(3,28)29/h13,15-21H,4-12H2,1-3H3/t13-,16?,17?,18?,19?,20?,21?/m0/s1
InChIKeyKQQXWVXNRZHNDM-WWRIRWJESA-N
MW442.60 g/mol
LogP2.56
Rot. Bonds3

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

1-[(2S)-4-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 118080908) has the molecular formula C22H35FN2O4S and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID118080908
Molecular FormulaC22H35FN2O4S
Molecular Weight442.60 g/mol
Exact Mass442.23
IUPAC Name1-[(2S)-4-(cyclopropanecarbonyl)-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)C2CC2)C[C@@H]1C
InChIInChI=1S/C22H35FN2O4S/c1-13-12-24(22(27)15-4-5-15)20-10-16(7-9-19(20)25(13)14(2)26)17-6-8-18(23)21(11-17)30(3,28)29/h13,15-21H,4-12H2,1-3H3/t13-,16?,17?,18?,19?,20?,21?/m0/s1
InChIKeyKQQXWVXNRZHNDM-WWRIRWJESA-N
XLogP2.56
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-4-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 118080908) is 1-[(2S)-4-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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-(cyclopropanecarbonyl)-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)C2CC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is KQQXWVXNRZHNDM-WWRIRWJESA-N. The full InChI is InChI=1S/C22H35FN2O4S/c1-13-12-24(22(27)15-4-5-15)20-10-16(7-9-19(20)25(13)14(2)26)17-6-8-18(23)21(11-17)30(3,28)29/h13,15-21H,4-12H2,1-3H3/t13-,16?,17?,18?,19?,20?,21?/m0/s1.
What are the key properties of 1-[(2S)-4-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 442.60 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(cyclopropanecarbonyl)-6-(4-fluoro-3-methylsulfonylcyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118080908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).