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

C23H25F2N3O5S — CID 118078933

IUPAC(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc(NS(C)(=O)=O)cc3)cc2N(C(=O)OC2CC(F)(F)C2)C[C@@H]1C
InChIInChI=1S/C23H25F2N3O5S/c1-14-13-27(22(30)33-19-11-23(24,25)12-19)21-10-17(6-9-20(21)28(14)15(2)29)16-4-7-18(8-5-16)26-34(3,31)32/h4-10,14,19,26H,11-13H2,1-3H3/t14-/m0/s1
InChIKeyGAVSPIUDOIKBPH-AWEZNQCLSA-N
MW493.53 g/mol
LogP4.22
Rot. Bonds4

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

(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118078933) has the molecular formula C23H25F2N3O5S and a molecular weight of 493.53 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118078933
Molecular FormulaC23H25F2N3O5S
Molecular Weight493.53 g/mol
Exact Mass493.15
IUPAC Name(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3ccc(NS(C)(=O)=O)cc3)cc2N(C(=O)OC2CC(F)(F)C2)C[C@@H]1C
InChIInChI=1S/C23H25F2N3O5S/c1-14-13-27(22(30)33-19-11-23(24,25)12-19)21-10-17(6-9-20(21)28(14)15(2)29)16-4-7-18(8-5-16)26-34(3,31)32/h4-10,14,19,26H,11-13H2,1-3H3/t14-/m0/s1
InChIKeyGAVSPIUDOIKBPH-AWEZNQCLSA-N
XLogP4.22
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of (3,3-difluorocyclobutyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118078933) is (3,3-difluorocyclobutyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for (3,3-difluorocyclobutyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for (3,3-difluorocyclobutyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3ccc(NS(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-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is GAVSPIUDOIKBPH-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H25F2N3O5S/c1-14-13-27(22(30)33-19-11-23(24,25)12-19)21-10-17(6-9-20(21)28(14)15(2)29)16-4-7-18(8-5-16)26-34(3,31)32/h4-10,14,19,26H,11-13H2,1-3H3/t14-/m0/s1.
What are the key properties of (3,3-difluorocyclobutyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 493.53 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl) (3S)-4-acetyl-7-[4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118078933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).