3-[6-[2-(2-fluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane

C19H18FN3O — CID 11594962

IUPAC3-[6-[2-(2-fluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESFc1ccccc1C#Cc1ccc(OC2CN3CCC2CC3)nn1
InChIInChI=1S/C19H18FN3O/c20-17-4-2-1-3-14(17)5-6-16-7-8-19(22-21-16)24-18-13-23-11-9-15(18)10-12-23/h1-4,7-8,15,18H,9-13H2
InChIKeyVDEPQFNAXXSJAK-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.49
Rot. Bonds2

About 3-[6-[2-(2-fluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane

3-[6-[2-(2-fluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (PubChem CID 11594962) has the molecular formula C19H18FN3O and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-[6-[2-(2-fluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[6-[2-(2-fluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
PubChem CID11594962
Molecular FormulaC19H18FN3O
Molecular Weight323.37 g/mol
Exact Mass323.14
IUPAC Name3-[6-[2-(2-fluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESFc1ccccc1C#Cc1ccc(OC2CN3CCC2CC3)nn1
InChIInChI=1S/C19H18FN3O/c20-17-4-2-1-3-14(17)5-6-16-7-8-19(22-21-16)24-18-13-23-11-9-15(18)10-12-23/h1-4,7-8,15,18H,9-13H2
InChIKeyVDEPQFNAXXSJAK-UHFFFAOYSA-N
XLogP2.49
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[6-[2-(2-fluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(2-fluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[6-[2-(2-fluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (CID 11594962) is 3-[6-[2-(2-fluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[6-[2-(2-fluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[6-[2-(2-fluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is Fc1ccccc1C#Cc1ccc(OC2CN3CCC2CC3)nn1.
What is the InChIKey of 3-[6-[2-(2-fluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The InChIKey is VDEPQFNAXXSJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O/c20-17-4-2-1-3-14(17)5-6-16-7-8-19(22-21-16)24-18-13-23-11-9-15(18)10-12-23/h1-4,7-8,15,18H,9-13H2.
What are the key properties of 3-[6-[2-(2-fluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
3-[6-[2-(2-fluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane has a molecular weight of 323.37 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(2-fluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 11594962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).