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

C25H39FN2O4S — CID 153447146

IUPAC1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC(F)C(S(=O)(=O)C4CC4)C3)CC2N(C(=O)C2CCC2)C[C@@H]1C
InChIInChI=1S/C25H39FN2O4S/c1-15-14-27(25(30)17-4-3-5-17)23-12-18(7-11-22(23)28(15)16(2)29)19-6-10-21(26)24(13-19)33(31,32)20-8-9-20/h15,17-24H,3-14H2,1-2H3/t15-,18?,19?,21?,22?,23?,24?/m0/s1
InChIKeyQIWRJUNLTJKOHV-VKBAQNTPSA-N
MW482.66 g/mol
LogP3.49
Rot. Bonds4

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

1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 153447146) has the molecular formula C25H39FN2O4S and a molecular weight of 482.66 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID153447146
Molecular FormulaC25H39FN2O4S
Molecular Weight482.66 g/mol
Exact Mass482.26
IUPAC Name1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC(F)C(S(=O)(=O)C4CC4)C3)CC2N(C(=O)C2CCC2)C[C@@H]1C
InChIInChI=1S/C25H39FN2O4S/c1-15-14-27(25(30)17-4-3-5-17)23-12-18(7-11-22(23)28(15)16(2)29)19-6-10-21(26)24(13-19)33(31,32)20-8-9-20/h15,17-24H,3-14H2,1-2H3/t15-,18?,19?,21?,22?,23?,24?/m0/s1
InChIKeyQIWRJUNLTJKOHV-VKBAQNTPSA-N
XLogP3.49
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.66
LogP ≤ 53.49
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-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 153447146) is 1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-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-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCC(C3CCC(F)C(S(=O)(=O)C4CC4)C3)CC2N(C(=O)C2CCC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is QIWRJUNLTJKOHV-VKBAQNTPSA-N. The full InChI is InChI=1S/C25H39FN2O4S/c1-15-14-27(25(30)17-4-3-5-17)23-12-18(7-11-22(23)28(15)16(2)29)19-6-10-21(26)24(13-19)33(31,32)20-8-9-20/h15,17-24H,3-14H2,1-2H3/t15-,18?,19?,21?,22?,23?,24?/m0/s1.
What are the key properties of 1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 482.66 g/mol, XLogP of 3.49, 4 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-cyclopropylsulfonyl-4-fluorocyclohexyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 153447146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).