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

C24H39FN2O6S — CID 140685008

IUPACoxan-4-yl (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)OC2CCOCC2)C[C@@H]1C
InChIInChI=1S/C24H39FN2O6S/c1-15-14-26(24(29)33-19-8-10-32-11-9-19)22-12-17(5-7-21(22)27(15)16(2)28)18-4-6-20(25)23(13-18)34(3,30)31/h15,17-23H,4-14H2,1-3H3/t15-,17?,18?,20?,21?,22?,23?/m0/s1
InChIKeyHERXZLHQRRBMRC-NLVLWVAKSA-N
MW502.65 g/mol
LogP2.94
Rot. Bonds3

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

oxan-4-yl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (PubChem CID 140685008) has the molecular formula C24H39FN2O6S and a molecular weight of 502.65 g/mol. Its IUPAC name is oxan-4-yl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
PubChem CID140685008
Molecular FormulaC24H39FN2O6S
Molecular Weight502.65 g/mol
Exact Mass502.25
IUPAC Nameoxan-4-yl (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)OC2CCOCC2)C[C@@H]1C
InChIInChI=1S/C24H39FN2O6S/c1-15-14-26(24(29)33-19-8-10-32-11-9-19)22-12-17(5-7-21(22)27(15)16(2)28)18-4-6-20(25)23(13-18)34(3,30)31/h15,17-23H,4-14H2,1-3H3/t15-,17?,18?,20?,21?,22?,23?/m0/s1
InChIKeyHERXZLHQRRBMRC-NLVLWVAKSA-N
XLogP2.94
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl (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 oxan-4-yl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate (CID 140685008) is oxan-4-yl (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 oxan-4-yl (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 oxan-4-yl (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)OC2CCOCC2)C[C@@H]1C.
What is the InChIKey of oxan-4-yl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
The InChIKey is HERXZLHQRRBMRC-NLVLWVAKSA-N. The full InChI is InChI=1S/C24H39FN2O6S/c1-15-14-26(24(29)33-19-8-10-32-11-9-19)22-12-17(5-7-21(22)27(15)16(2)28)18-4-6-20(25)23(13-18)34(3,30)31/h15,17-23H,4-14H2,1-3H3/t15-,17?,18?,20?,21?,22?,23?/m0/s1.
What are the key properties of oxan-4-yl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylcyclohexyl)-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate?
oxan-4-yl (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 502.65 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl (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 140685008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).