4-[2-(3,5-difluorophenyl)acetyl]-3-(2-methylpropyl)-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one

C21H22F2N2O4S — CID 3365261

IUPAC4-[2-(3,5-difluorophenyl)acetyl]-3-(2-methylpropyl)-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one
SMILESCC(C)CC1C(=O)Nc2cc(S(C)(=O)=O)ccc2N1C(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H22F2N2O4S/c1-12(2)6-19-21(27)24-17-11-16(30(3,28)29)4-5-18(17)25(19)20(26)9-13-7-14(22)10-15(23)8-13/h4-5,7-8,10-12,19H,6,9H2,1-3H3,(H,24,27)
InChIKeyGYPBPBRDSWPFGX-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.31
Rot. Bonds5

About 4-[2-(3,5-difluorophenyl)acetyl]-3-(2-methylpropyl)-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one

4-[2-(3,5-difluorophenyl)acetyl]-3-(2-methylpropyl)-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one (PubChem CID 3365261) has the molecular formula C21H22F2N2O4S and a molecular weight of 436.48 g/mol. Its IUPAC name is 4-[2-(3,5-difluorophenyl)acetyl]-3-(2-methylpropyl)-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(3,5-difluorophenyl)acetyl]-3-(2-methylpropyl)-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one
PubChem CID3365261
Molecular FormulaC21H22F2N2O4S
Molecular Weight436.48 g/mol
Exact Mass436.13
IUPAC Name4-[2-(3,5-difluorophenyl)acetyl]-3-(2-methylpropyl)-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one
SMILESCC(C)CC1C(=O)Nc2cc(S(C)(=O)=O)ccc2N1C(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C21H22F2N2O4S/c1-12(2)6-19-21(27)24-17-11-16(30(3,28)29)4-5-18(17)25(19)20(26)9-13-7-14(22)10-15(23)8-13/h4-5,7-8,10-12,19H,6,9H2,1-3H3,(H,24,27)
InChIKeyGYPBPBRDSWPFGX-UHFFFAOYSA-N
XLogP3.31
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-difluorophenyl)acetyl]-3-(2-methylpropyl)-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-(3,5-difluorophenyl)acetyl]-3-(2-methylpropyl)-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one (CID 3365261) is 4-[2-(3,5-difluorophenyl)acetyl]-3-(2-methylpropyl)-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-(3,5-difluorophenyl)acetyl]-3-(2-methylpropyl)-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-(3,5-difluorophenyl)acetyl]-3-(2-methylpropyl)-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one is CC(C)CC1C(=O)Nc2cc(S(C)(=O)=O)ccc2N1C(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of 4-[2-(3,5-difluorophenyl)acetyl]-3-(2-methylpropyl)-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
The InChIKey is GYPBPBRDSWPFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O4S/c1-12(2)6-19-21(27)24-17-11-16(30(3,28)29)4-5-18(17)25(19)20(26)9-13-7-14(22)10-15(23)8-13/h4-5,7-8,10-12,19H,6,9H2,1-3H3,(H,24,27).
What are the key properties of 4-[2-(3,5-difluorophenyl)acetyl]-3-(2-methylpropyl)-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one?
4-[2-(3,5-difluorophenyl)acetyl]-3-(2-methylpropyl)-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one has a molecular weight of 436.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-difluorophenyl)acetyl]-3-(2-methylpropyl)-7-methylsulfonyl-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 3365261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).