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

C23H24F2N2O5S — CID 118079239

IUPAC(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)OC2CC(F)(F)C2)C[C@@H]1C
InChIInChI=1S/C23H24F2N2O5S/c1-14-13-26(22(29)32-18-11-23(24,25)12-18)21-10-17(6-9-20(21)27(14)15(2)28)16-4-7-19(8-5-16)33(3,30)31/h4-10,14,18H,11-13H2,1-3H3/t14-/m0/s1
InChIKeyKVFFLYQRIMYKKT-AWEZNQCLSA-N
MW478.52 g/mol
LogP4.25
Rot. Bonds3

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

(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118079239) has the molecular formula C23H24F2N2O5S and a molecular weight of 478.52 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118079239
Molecular FormulaC23H24F2N2O5S
Molecular Weight478.52 g/mol
Exact Mass478.14
IUPAC Name(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)OC2CC(F)(F)C2)C[C@@H]1C
InChIInChI=1S/C23H24F2N2O5S/c1-14-13-26(22(29)32-18-11-23(24,25)12-18)21-10-17(6-9-20(21)27(14)15(2)28)16-4-7-19(8-5-16)33(3,30)31/h4-10,14,18H,11-13H2,1-3H3/t14-/m0/s1
InChIKeyKVFFLYQRIMYKKT-AWEZNQCLSA-N
XLogP4.25
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080153
propan-2-yl (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118080562
(3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078860
(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118078933
(3,3-Difluorocyclobutyl) 4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118078935
(3S)-4-acetyl-7-(3-fluoro-4-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078937
(3S)-4-acetyl-6-fluoro-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079014
1-[(2S)-4-(cyclobutanecarbonyl)-6-(4-fluoro-3-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079149
(4,4-difluorocyclohexyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079153
(4,4-Difluorocyclohexyl) 4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079155
1-[(2S)-4-(cyclobutanecarbonyl)-6-(3-fluoro-4-methylsulfonylphenyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079206
(3,3-Difluorocyclobutyl) 4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118079237

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate (CID 118079239) is (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2N(C(=O)OC2CC(F)(F)C2)C[C@@H]1C.
What is the InChIKey of (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is KVFFLYQRIMYKKT-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24F2N2O5S/c1-14-13-26(22(29)32-18-11-23(24,25)12-18)21-10-17(6-9-20(21)27(14)15(2)28)16-4-7-19(8-5-16)33(3,30)31/h4-10,14,18H,11-13H2,1-3H3/t14-/m0/s1.
What are the key properties of (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate?
(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 478.52 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118079239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).