5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one

C21H14FN5O — CID 57400210

IUPAC5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Cc3nnc4ccc(-c5cccc(F)c5)nn34)cccc12
InChIInChI=1S/C21H14FN5O/c22-15-5-1-4-14(11-15)18-7-8-19-24-25-20(27(19)26-18)12-13-3-2-6-17-16(13)9-10-23-21(17)28/h1-11H,12H2,(H,23,28)
InChIKeySHECEFGNTVNGNK-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.36
Rot. Bonds3

About 5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one

5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one (PubChem CID 57400210) has the molecular formula C21H14FN5O and a molecular weight of 371.38 g/mol. Its IUPAC name is 5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
PubChem CID57400210
Molecular FormulaC21H14FN5O
Molecular Weight371.38 g/mol
Exact Mass371.12
IUPAC Name5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c(Cc3nnc4ccc(-c5cccc(F)c5)nn34)cccc12
InChIInChI=1S/C21H14FN5O/c22-15-5-1-4-14(11-15)18-7-8-19-24-25-20(27(19)26-18)12-13-3-2-6-17-16(13)9-10-23-21(17)28/h1-11H,12H2,(H,23,28)
InChIKeySHECEFGNTVNGNK-UHFFFAOYSA-N
XLogP3.36
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one (CID 57400210) is 5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one is O=c1[nH]ccc2c(Cc3nnc4ccc(-c5cccc(F)c5)nn34)cccc12.
What is the InChIKey of 5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
The InChIKey is SHECEFGNTVNGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN5O/c22-15-5-1-4-14(11-15)18-7-8-19-24-25-20(27(19)26-18)12-13-3-2-6-17-16(13)9-10-23-21(17)28/h1-11H,12H2,(H,23,28).
What are the key properties of 5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one?
5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one has a molecular weight of 371.38 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 57400210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).