1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-4-methylphenyl)cinnolin-4-one

C22H15F3N2O — CID 44609627

IUPAC1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-4-methylphenyl)cinnolin-4-one
SMILESCc1ccc(-c2nn(Cc3ccc(F)cc3F)c3ccccc3c2=O)c(F)c1
InChIInChI=1S/C22H15F3N2O/c1-13-6-9-16(19(25)10-13)21-22(28)17-4-2-3-5-20(17)27(26-21)12-14-7-8-15(23)11-18(14)24/h2-11H,12H2,1H3
InChIKeyAVOZWOAFSCPYPA-UHFFFAOYSA-N
MW380.37 g/mol
LogP4.84
Rot. Bonds3

About 1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-4-methylphenyl)cinnolin-4-one

1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-4-methylphenyl)cinnolin-4-one (PubChem CID 44609627) has the molecular formula C22H15F3N2O and a molecular weight of 380.37 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-4-methylphenyl)cinnolin-4-one.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-4-methylphenyl)cinnolin-4-one
PubChem CID44609627
Molecular FormulaC22H15F3N2O
Molecular Weight380.37 g/mol
Exact Mass380.11
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-4-methylphenyl)cinnolin-4-one
SMILESCc1ccc(-c2nn(Cc3ccc(F)cc3F)c3ccccc3c2=O)c(F)c1
InChIInChI=1S/C22H15F3N2O/c1-13-6-9-16(19(25)10-13)21-22(28)17-4-2-3-5-20(17)27(26-21)12-14-7-8-15(23)11-18(14)24/h2-11H,12H2,1H3
InChIKeyAVOZWOAFSCPYPA-UHFFFAOYSA-N
XLogP4.84
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-4-methylphenyl)cinnolin-4-one?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-4-methylphenyl)cinnolin-4-one (CID 44609627) is 1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-4-methylphenyl)cinnolin-4-one.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-4-methylphenyl)cinnolin-4-one?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-4-methylphenyl)cinnolin-4-one is Cc1ccc(-c2nn(Cc3ccc(F)cc3F)c3ccccc3c2=O)c(F)c1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-4-methylphenyl)cinnolin-4-one?
The InChIKey is AVOZWOAFSCPYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O/c1-13-6-9-16(19(25)10-13)21-22(28)17-4-2-3-5-20(17)27(26-21)12-14-7-8-15(23)11-18(14)24/h2-11H,12H2,1H3.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-4-methylphenyl)cinnolin-4-one?
1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-4-methylphenyl)cinnolin-4-one has a molecular weight of 380.37 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3-(2-fluoro-4-methylphenyl)cinnolin-4-one is sourced from PubChem (CID 44609627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).