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

C23H18FN5O — CID 57395025

IUPAC2-ethyl-5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinolin-1-one
SMILESCCn1ccc2c(Cc3nnc4ccc(-c5cccc(F)c5)nn34)cccc2c1=O
InChIInChI=1S/C23H18FN5O/c1-2-28-12-11-18-15(5-4-8-19(18)23(28)30)14-22-26-25-21-10-9-20(27-29(21)22)16-6-3-7-17(24)13-16/h3-13H,2,14H2,1H3
InChIKeyLCJUQZBWHYTVRI-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.86
Rot. Bonds4

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

2-ethyl-5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinolin-1-one (PubChem CID 57395025) has the molecular formula C23H18FN5O and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-ethyl-5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-ethyl-5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinolin-1-one
PubChem CID57395025
Molecular FormulaC23H18FN5O
Molecular Weight399.43 g/mol
Exact Mass399.15
IUPAC Name2-ethyl-5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinolin-1-one
SMILESCCn1ccc2c(Cc3nnc4ccc(-c5cccc(F)c5)nn34)cccc2c1=O
InChIInChI=1S/C23H18FN5O/c1-2-28-12-11-18-15(5-4-8-19(18)23(28)30)14-22-26-25-21-10-9-20(27-29(21)22)16-6-3-7-17(24)13-16/h3-13H,2,14H2,1H3
InChIKeyLCJUQZBWHYTVRI-UHFFFAOYSA-N
XLogP3.86
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinolin-1-one?
The IUPAC name of 2-ethyl-5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinolin-1-one (CID 57395025) is 2-ethyl-5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinolin-1-one.
What is the SMILES notation for 2-ethyl-5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinolin-1-one?
The canonical SMILES for 2-ethyl-5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinolin-1-one is CCn1ccc2c(Cc3nnc4ccc(-c5cccc(F)c5)nn34)cccc2c1=O.
What is the InChIKey of 2-ethyl-5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinolin-1-one?
The InChIKey is LCJUQZBWHYTVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O/c1-2-28-12-11-18-15(5-4-8-19(18)23(28)30)14-22-26-25-21-10-9-20(27-29(21)22)16-6-3-7-17(24)13-16/h3-13H,2,14H2,1H3.
What are the key properties of 2-ethyl-5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinolin-1-one?
2-ethyl-5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinolin-1-one has a molecular weight of 399.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[[6-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]isoquinolin-1-one is sourced from PubChem (CID 57395025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).