(3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[4-(methylsulfanylamino)phenyl]-2,3-dihydroquinoxaline-1-carboxylate

C23H25F2N3O3S — CID 144846757

IUPAC(3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[4-(methylsulfanylamino)phenyl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCSNc1ccc(-c2ccc3c(c2)N(C(=O)OC2CC(F)(F)C2)CC(C)N3C(C)=O)cc1
InChIInChI=1S/C23H25F2N3O3S/c1-14-13-27(22(30)31-19-11-23(24,25)12-19)21-10-17(6-9-20(21)28(14)15(2)29)16-4-7-18(8-5-16)26-32-3/h4-10,14,19,26H,11-13H2,1-3H3
InChIKeyWLQBAJVFIJOBRB-UHFFFAOYSA-N
MW461.53 g/mol
LogP5.54
Rot. Bonds4

About (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[4-(methylsulfanylamino)phenyl]-2,3-dihydroquinoxaline-1-carboxylate

(3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[4-(methylsulfanylamino)phenyl]-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 144846757) has the molecular formula C23H25F2N3O3S and a molecular weight of 461.53 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[4-(methylsulfanylamino)phenyl]-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[4-(methylsulfanylamino)phenyl]-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID144846757
Molecular FormulaC23H25F2N3O3S
Molecular Weight461.53 g/mol
Exact Mass461.16
IUPAC Name(3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[4-(methylsulfanylamino)phenyl]-2,3-dihydroquinoxaline-1-carboxylate
SMILESCSNc1ccc(-c2ccc3c(c2)N(C(=O)OC2CC(F)(F)C2)CC(C)N3C(C)=O)cc1
InChIInChI=1S/C23H25F2N3O3S/c1-14-13-27(22(30)31-19-11-23(24,25)12-19)21-10-17(6-9-20(21)28(14)15(2)29)16-4-7-18(8-5-16)26-32-3/h4-10,14,19,26H,11-13H2,1-3H3
InChIKeyWLQBAJVFIJOBRB-UHFFFAOYSA-N
XLogP5.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079659
(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118080563
(3,3-difluorocyclobutyl) 4-acetyl-7-[1-(1,1-dioxothian-3-yl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123674638
(3,3-difluorocyclobutyl) (3S)-4-acetyl-3-methyl-7-[1-(2-oxopiperidin-4-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118080557
cyclohexyl 4-acetyl-7-[4-(tert-butylsulfamoyl)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123659597
cyclohexyl (3S)-4-acetyl-7-(4-fluoro-3-methylsulfonylphenyl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118318010
1-[4-acetyl-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123591534
cyclobutyl 4-acetyl-3-methyl-7-[1-(thietan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 146340808
(6-methylpiperidin-3-yl) (3S)-4-acetyl-3-methyl-7-(1H-pyrrol-3-yl)-2,3-dihydroquinoxaline-1-carboxylate
CID 146340848
oxan-4-yl (3S)-4-acetyl-3-methyl-7-(4-propylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118081007
cyclohexyl (3S)-4-acetyl-3-methyl-7-(3-sulfamoylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118081048
(3S)-4-acetyl-7-[4-(ethylsulfonylamino)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079566

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[4-(methylsulfanylamino)phenyl]-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[4-(methylsulfanylamino)phenyl]-2,3-dihydroquinoxaline-1-carboxylate (CID 144846757) is (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[4-(methylsulfanylamino)phenyl]-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[4-(methylsulfanylamino)phenyl]-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[4-(methylsulfanylamino)phenyl]-2,3-dihydroquinoxaline-1-carboxylate is CSNc1ccc(-c2ccc3c(c2)N(C(=O)OC2CC(F)(F)C2)CC(C)N3C(C)=O)cc1.
What is the InChIKey of (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[4-(methylsulfanylamino)phenyl]-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is WLQBAJVFIJOBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O3S/c1-14-13-27(22(30)31-19-11-23(24,25)12-19)21-10-17(6-9-20(21)28(14)15(2)29)16-4-7-18(8-5-16)26-32-3/h4-10,14,19,26H,11-13H2,1-3H3.
What are the key properties of (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[4-(methylsulfanylamino)phenyl]-2,3-dihydroquinoxaline-1-carboxylate?
(3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[4-(methylsulfanylamino)phenyl]-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 461.53 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl) 4-acetyl-3-methyl-7-[4-(methylsulfanylamino)phenyl]-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 144846757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).