(3R)-3-[4-[3-[(4-fluorophenyl)methoxy]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

C22H23FN4O — CID 146680925

IUPAC(3R)-3-[4-[3-[(4-fluorophenyl)methoxy]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFc1ccc(COc2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)cc1
InChIInChI=1S/C22H23FN4O/c23-19-6-4-16(5-7-19)15-28-20-3-1-2-18(12-20)21-13-27(25-24-21)22-14-26-10-8-17(22)9-11-26/h1-7,12-13,17,22H,8-11,14-15H2/t22-/m0/s1
InChIKeyKBCGDBMDBJDDGG-QFIPXVFZSA-N
MW378.45 g/mol
LogP3.93
Rot. Bonds5

About (3R)-3-[4-[3-[(4-fluorophenyl)methoxy]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

(3R)-3-[4-[3-[(4-fluorophenyl)methoxy]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 146680925) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is (3R)-3-[4-[3-[(4-fluorophenyl)methoxy]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[4-[3-[(4-fluorophenyl)methoxy]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID146680925
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name(3R)-3-[4-[3-[(4-fluorophenyl)methoxy]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFc1ccc(COc2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)cc1
InChIInChI=1S/C22H23FN4O/c23-19-6-4-16(5-7-19)15-28-20-3-1-2-18(12-20)21-13-27(25-24-21)22-14-26-10-8-17(22)9-11-26/h1-7,12-13,17,22H,8-11,14-15H2/t22-/m0/s1
InChIKeyKBCGDBMDBJDDGG-QFIPXVFZSA-N
XLogP3.93
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[3-[(4-fluorophenyl)methoxy]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[4-[3-[(4-fluorophenyl)methoxy]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 146680925) is (3R)-3-[4-[3-[(4-fluorophenyl)methoxy]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[4-[3-[(4-fluorophenyl)methoxy]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[4-[3-[(4-fluorophenyl)methoxy]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is Fc1ccc(COc2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)cc1.
What is the InChIKey of (3R)-3-[4-[3-[(4-fluorophenyl)methoxy]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is KBCGDBMDBJDDGG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23FN4O/c23-19-6-4-16(5-7-19)15-28-20-3-1-2-18(12-20)21-13-27(25-24-21)22-14-26-10-8-17(22)9-11-26/h1-7,12-13,17,22H,8-11,14-15H2/t22-/m0/s1.
What are the key properties of (3R)-3-[4-[3-[(4-fluorophenyl)methoxy]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3R)-3-[4-[3-[(4-fluorophenyl)methoxy]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 378.45 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[3-[(4-fluorophenyl)methoxy]phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 146680925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).