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

C25H40FN3O4S — CID 140684880

IUPAC1-[(2S)-4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC(N4CCCS4(=O)=O)C(F)C3)CC2N(C(=O)C2CCC2)C[C@@H]1C
InChIInChI=1S/C25H40FN3O4S/c1-16-15-27(25(31)18-5-3-6-18)24-14-20(8-10-23(24)29(16)17(2)30)19-7-9-22(21(26)13-19)28-11-4-12-34(28,32)33/h16,18-24H,3-15H2,1-2H3/t16-,19?,20?,21?,22?,23?,24?/m0/s1
InChIKeyKWWAKGICIQWOPZ-RHJYHWIXSA-N
MW497.68 g/mol
LogP2.95
Rot. Bonds3

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

1-[(2S)-4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 140684880) has the molecular formula C25H40FN3O4S and a molecular weight of 497.68 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID140684880
Molecular FormulaC25H40FN3O4S
Molecular Weight497.68 g/mol
Exact Mass497.27
IUPAC Name1-[(2S)-4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC(N4CCCS4(=O)=O)C(F)C3)CC2N(C(=O)C2CCC2)C[C@@H]1C
InChIInChI=1S/C25H40FN3O4S/c1-16-15-27(25(31)18-5-3-6-18)24-14-20(8-10-23(24)29(16)17(2)30)19-7-9-22(21(26)13-19)28-11-4-12-34(28,32)33/h16,18-24H,3-15H2,1-2H3/t16-,19?,20?,21?,22?,23?,24?/m0/s1
InChIKeyKWWAKGICIQWOPZ-RHJYHWIXSA-N
XLogP2.95
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 52.95
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-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 140684880) is 1-[(2S)-4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-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-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCC(C3CCC(N4CCCS4(=O)=O)C(F)C3)CC2N(C(=O)C2CCC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is KWWAKGICIQWOPZ-RHJYHWIXSA-N. The full InChI is InChI=1S/C25H40FN3O4S/c1-16-15-27(25(31)18-5-3-6-18)24-14-20(8-10-23(24)29(16)17(2)30)19-7-9-22(21(26)13-19)28-11-4-12-34(28,32)33/h16,18-24H,3-15H2,1-2H3/t16-,19?,20?,21?,22?,23?,24?/m0/s1.
What are the key properties of 1-[(2S)-4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(cyclobutanecarbonyl)-6-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 497.68 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-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-fluorocyclohexyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 140684880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).