3-[6-[2-(2,4-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane

C19H17F2N3O — CID 11674531

IUPAC3-[6-[2-(2,4-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESFc1ccc(C#Cc2ccc(OC3CN4CCC3CC4)nn2)c(F)c1
InChIInChI=1S/C19H17F2N3O/c20-15-3-1-13(17(21)11-15)2-4-16-5-6-19(23-22-16)25-18-12-24-9-7-14(18)8-10-24/h1,3,5-6,11,14,18H,7-10,12H2
InChIKeyNJBKKYUSIAGEGD-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.63
Rot. Bonds2

About 3-[6-[2-(2,4-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane

3-[6-[2-(2,4-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (PubChem CID 11674531) has the molecular formula C19H17F2N3O and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-[6-[2-(2,4-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[6-[2-(2,4-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
PubChem CID11674531
Molecular FormulaC19H17F2N3O
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name3-[6-[2-(2,4-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESFc1ccc(C#Cc2ccc(OC3CN4CCC3CC4)nn2)c(F)c1
InChIInChI=1S/C19H17F2N3O/c20-15-3-1-13(17(21)11-15)2-4-16-5-6-19(23-22-16)25-18-12-24-9-7-14(18)8-10-24/h1,3,5-6,11,14,18H,7-10,12H2
InChIKeyNJBKKYUSIAGEGD-UHFFFAOYSA-N
XLogP2.63
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(2,4-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[6-[2-(2,4-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (CID 11674531) is 3-[6-[2-(2,4-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[6-[2-(2,4-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[6-[2-(2,4-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is Fc1ccc(C#Cc2ccc(OC3CN4CCC3CC4)nn2)c(F)c1.
What is the InChIKey of 3-[6-[2-(2,4-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The InChIKey is NJBKKYUSIAGEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O/c20-15-3-1-13(17(21)11-15)2-4-16-5-6-19(23-22-16)25-18-12-24-9-7-14(18)8-10-24/h1,3,5-6,11,14,18H,7-10,12H2.
What are the key properties of 3-[6-[2-(2,4-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
3-[6-[2-(2,4-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane has a molecular weight of 341.36 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(2,4-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 11674531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).