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

C25H41FN2O5S — CID 118080561

IUPAC(4-fluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)OC2CCC(F)CC2)C[C@@H]1C
InChIInChI=1S/C25H41FN2O5S/c1-16-15-27(25(30)33-21-9-7-20(26)8-10-21)24-14-19(6-13-23(24)28(16)17(2)29)18-4-11-22(12-5-18)34(3,31)32/h16,18-24H,4-15H2,1-3H3/t16-,18?,19?,20?,21?,22?,23?,24?/m0/s1
InChIKeyWDWNQVFWWCDNEZ-LLADYLFFSA-N
MW500.68 g/mol
LogP4.10
Rot. Bonds3

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

(4-fluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 118080561) has the molecular formula C25H41FN2O5S and a molecular weight of 500.68 g/mol. Its IUPAC name is (4-fluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(4-fluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID118080561
Molecular FormulaC25H41FN2O5S
Molecular Weight500.68 g/mol
Exact Mass500.27
IUPAC Name(4-fluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
SMILESCC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)OC2CCC(F)CC2)C[C@@H]1C
InChIInChI=1S/C25H41FN2O5S/c1-16-15-27(25(30)33-21-9-7-20(26)8-10-21)24-14-19(6-13-23(24)28(16)17(2)29)18-4-11-22(12-5-18)34(3,31)32/h16,18-24H,4-15H2,1-3H3/t16-,18?,19?,20?,21?,22?,23?,24?/m0/s1
InChIKeyWDWNQVFWWCDNEZ-LLADYLFFSA-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

Analyze (4-fluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-fluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The IUPAC name of (4-fluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 118080561) is (4-fluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.
What is the SMILES notation for (4-fluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The canonical SMILES for (4-fluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is CC(=O)N1C2CCC(C3CCC(S(C)(=O)=O)CC3)CC2N(C(=O)OC2CCC(F)CC2)C[C@@H]1C.
What is the InChIKey of (4-fluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is WDWNQVFWWCDNEZ-LLADYLFFSA-N. The full InChI is InChI=1S/C25H41FN2O5S/c1-16-15-27(25(30)33-21-9-7-20(26)8-10-21)24-14-19(6-13-23(24)28(16)17(2)29)18-4-11-22(12-5-18)34(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 (4-fluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
(4-fluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-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 (4-fluorocyclohexyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylcyclohexyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).