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

C22H16FN5O — CID 57391542

IUPAC5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-methylisoquinolin-1-one
SMILESCn1ccc2c(Cc3nnc4ccc(-c5cccc(F)c5)nn34)cccc2c1=O
InChIInChI=1S/C22H16FN5O/c1-27-11-10-17-14(4-3-7-18(17)22(27)29)13-21-25-24-20-9-8-19(26-28(20)21)15-5-2-6-16(23)12-15/h2-12H,13H2,1H3
InChIKeyHKEFLAGBYCVHCM-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.37
Rot. Bonds3

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

5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-methylisoquinolin-1-one (PubChem CID 57391542) has the molecular formula C22H16FN5O and a molecular weight of 385.40 g/mol. Its IUPAC name is 5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-methylisoquinolin-1-one
PubChem CID57391542
Molecular FormulaC22H16FN5O
Molecular Weight385.40 g/mol
Exact Mass385.13
IUPAC Name5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-methylisoquinolin-1-one
SMILESCn1ccc2c(Cc3nnc4ccc(-c5cccc(F)c5)nn34)cccc2c1=O
InChIInChI=1S/C22H16FN5O/c1-27-11-10-17-14(4-3-7-18(17)22(27)29)13-21-25-24-20-9-8-19(26-28(20)21)15-5-2-6-16(23)12-15/h2-12H,13H2,1H3
InChIKeyHKEFLAGBYCVHCM-UHFFFAOYSA-N
XLogP3.37
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-2-methylisoquinolin-1-one?
The IUPAC name of 5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-methylisoquinolin-1-one (CID 57391542) is 5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-methylisoquinolin-1-one is Cn1ccc2c(Cc3nnc4ccc(-c5cccc(F)c5)nn34)cccc2c1=O.
What is the InChIKey of 5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-methylisoquinolin-1-one?
The InChIKey is HKEFLAGBYCVHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O/c1-27-11-10-17-14(4-3-7-18(17)22(27)29)13-21-25-24-20-9-8-19(26-28(20)21)15-5-2-6-16(23)12-15/h2-12H,13H2,1H3.
What are the key properties of 5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-methylisoquinolin-1-one?
5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]-2-methylisoquinolin-1-one has a molecular weight of 385.40 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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]-2-methylisoquinolin-1-one is sourced from PubChem (CID 57391542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).