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

C21H13F3N2O — CID 44609778

IUPAC1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)cinnolin-4-one
SMILESO=c1c(-c2cccc(F)c2)nn(Cc2ccc(F)cc2F)c2ccccc12
InChIInChI=1S/C21H13F3N2O/c22-15-5-3-4-13(10-15)20-21(27)17-6-1-2-7-19(17)26(25-20)12-14-8-9-16(23)11-18(14)24/h1-11H,12H2
InChIKeyGFRFERFWQNNJMO-UHFFFAOYSA-N
MW366.34 g/mol
LogP4.53
Rot. Bonds3

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

1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)cinnolin-4-one (PubChem CID 44609778) has the molecular formula C21H13F3N2O and a molecular weight of 366.34 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)cinnolin-4-one.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)cinnolin-4-one
PubChem CID44609778
Molecular FormulaC21H13F3N2O
Molecular Weight366.34 g/mol
Exact Mass366.10
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)cinnolin-4-one
SMILESO=c1c(-c2cccc(F)c2)nn(Cc2ccc(F)cc2F)c2ccccc12
InChIInChI=1S/C21H13F3N2O/c22-15-5-3-4-13(10-15)20-21(27)17-6-1-2-7-19(17)26(25-20)12-14-8-9-16(23)11-18(14)24/h1-11H,12H2
InChIKeyGFRFERFWQNNJMO-UHFFFAOYSA-N
XLogP4.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 54.53
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-(3-fluorophenyl)cinnolin-4-one?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)cinnolin-4-one (CID 44609778) is 1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)cinnolin-4-one.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)cinnolin-4-one?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)cinnolin-4-one is O=c1c(-c2cccc(F)c2)nn(Cc2ccc(F)cc2F)c2ccccc12.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)cinnolin-4-one?
The InChIKey is GFRFERFWQNNJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O/c22-15-5-3-4-13(10-15)20-21(27)17-6-1-2-7-19(17)26(25-20)12-14-8-9-16(23)11-18(14)24/h1-11H,12H2.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)cinnolin-4-one?
1-[(2,4-difluorophenyl)methyl]-3-(3-fluorophenyl)cinnolin-4-one has a molecular weight of 366.34 g/mol, XLogP of 4.53, 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-(3-fluorophenyl)cinnolin-4-one is sourced from PubChem (CID 44609778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).