3-[6-[2-(3,5-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane

C19H17F2N3O — CID 11588154

IUPAC3-[6-[2-(3,5-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESFc1cc(F)cc(C#Cc2ccc(OC3CN4CCC3CC4)nn2)c1
InChIInChI=1S/C19H17F2N3O/c20-15-9-13(10-16(21)11-15)1-2-17-3-4-19(23-22-17)25-18-12-24-7-5-14(18)6-8-24/h3-4,9-11,14,18H,5-8,12H2
InChIKeyKBZWDHLBZUNDLT-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.63
Rot. Bonds2

About 3-[6-[2-(3,5-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane

3-[6-[2-(3,5-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (PubChem CID 11588154) has the molecular formula C19H17F2N3O and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-[6-[2-(3,5-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[6-[2-(3,5-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
PubChem CID11588154
Molecular FormulaC19H17F2N3O
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name3-[6-[2-(3,5-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESFc1cc(F)cc(C#Cc2ccc(OC3CN4CCC3CC4)nn2)c1
InChIInChI=1S/C19H17F2N3O/c20-15-9-13(10-16(21)11-15)1-2-17-3-4-19(23-22-17)25-18-12-24-7-5-14(18)6-8-24/h3-4,9-11,14,18H,5-8,12H2
InChIKeyKBZWDHLBZUNDLT-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-(3,5-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[6-[2-(3,5-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane (CID 11588154) is 3-[6-[2-(3,5-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[6-[2-(3,5-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[6-[2-(3,5-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is Fc1cc(F)cc(C#Cc2ccc(OC3CN4CCC3CC4)nn2)c1.
What is the InChIKey of 3-[6-[2-(3,5-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
The InChIKey is KBZWDHLBZUNDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O/c20-15-9-13(10-16(21)11-15)1-2-17-3-4-19(23-22-17)25-18-12-24-7-5-14(18)6-8-24/h3-4,9-11,14,18H,5-8,12H2.
What are the key properties of 3-[6-[2-(3,5-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane?
3-[6-[2-(3,5-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-(3,5-difluorophenyl)ethynyl]pyridazin-3-yl]oxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 11588154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).