cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C25H29FN2O5S — CID 118318010

IUPACcyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc(F)c(S(C)(=O)=O)c3)cc2N(C(=O)OC2CCCCC2)C[C@@H]1C
InChIInChI=1S/C25H29FN2O5S/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/h9-14,16,20H,4-8,15H2,1-3H3/t16-/m0/s1
InChIKeyZPYJBFQXLDTMNH-INIZCTEOSA-N
MW488.58 g/mol
LogP4.93
Rot. Bonds3

About cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118318010) has the molecular formula C25H29FN2O5S and a molecular weight of 488.58 g/mol. Its IUPAC name is cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118318010
Molecular FormulaC25H29FN2O5S
Molecular Weight488.58 g/mol
Exact Mass488.18
IUPAC Namecyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc(F)c(S(C)(=O)=O)c3)cc2N(C(=O)OC2CCCCC2)C[C@@H]1C
InChIInChI=1S/C25H29FN2O5S/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/h9-14,16,20H,4-8,15H2,1-3H3/t16-/m0/s1
InChIKeyZPYJBFQXLDTMNH-INIZCTEOSA-N
XLogP4.93
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl 4-acetyl-7-[4-(tert-butylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123659597
cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118081048
(4-fluorophenyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 123397485
1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123591534
oxan-4-yl (3S)-4-acetyl-3-methyl-7-[4-(2-methylsulfonylethoxy)phenyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118081009
cyclopentyl (3S)-4-acetyl-7-[1-(1,1-dioxothietan-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118318035
cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 146340808
oxan-4-yl (3S)-4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080953
1-[(2S)-4-(cyclopentanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080045
oxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118081007
propan-2-yl 4-acetyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123203633
piperidin-3-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 163949001

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118318010) is cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-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-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is ZPYJBFQXLDTMNH-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29FN2O5S/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/h9-14,16,20H,4-8,15H2,1-3H3/t16-/m0/s1.
What are the key properties of cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 488.58 g/mol, XLogP of 4.93, 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-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118318010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).