cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

C25H41FN2O5S — CID 140685056

IUPACcyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(F)C(S(C)(=O)=O)C3)CC2N(C(=O)OC2CCCCC2)C[C@@H]1C
InChIInChI=1S/C25H41FN2O5S/c1-16-15-27(25(30)33-20-7-5-4-6-8-20)23-13-18(10-12-22(23)28(16)17(2)29)19-9-11-21(26)24(14-19)34(3,31)32/h16,18-24H,4-15H2,1-3H3/t16-,18?,19?,21?,22?,23?,24?/m0/s1
InChIKeyQDAQLXVFXGXPQZ-UEOXUCJTSA-N
MW500.68 g/mol
LogP4.10
Rot. Bonds3

About cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate

cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140685056) has the molecular formula C25H41FN2O5S and a molecular weight of 500.68 g/mol. Its IUPAC name is cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140685056
Molecular FormulaC25H41FN2O5S
Molecular Weight500.68 g/mol
Exact Mass500.27
IUPAC Namecyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(F)C(S(C)(=O)=O)C3)CC2N(C(=O)OC2CCCCC2)C[C@@H]1C
InChIInChI=1S/C25H41FN2O5S/c1-16-15-27(25(30)33-20-7-5-4-6-8-20)23-13-18(10-12-22(23)28(16)17(2)29)19-9-11-21(26)24(14-19)34(3,31)32/h16,18-24H,4-15H2,1-3H3/t16-,18?,19?,21?,22?,23?,24?/m0/s1
InChIKeyQDAQLXVFXGXPQZ-UEOXUCJTSA-N
XLogP4.10
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140685056) is cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C2CCC(C3CCC(F)C(S(C)(=O)=O)C3)CC2N(C(=O)OC2CCCCC2)C[C@@H]1C.
What is the InChIKey of cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is QDAQLXVFXGXPQZ-UEOXUCJTSA-N. The full InChI is InChI=1S/C25H41FN2O5S/c1-16-15-27(25(30)33-20-7-5-4-6-8-20)23-13-18(10-12-22(23)28(16)17(2)29)19-9-11-21(26)24(14-19)34(3,31)32/h16,18-24H,4-15H2,1-3H3/t16-,18?,19?,21?,22?,23?,24?/m0/s1.
What are the key properties of cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate has a molecular weight of 500.68 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 140685056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).