[4-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]-2-fluorophenyl]methanol

C22H23FN4O — CID 155524684

IUPAC[4-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]-2-fluorophenyl]methanol
SMILESOCc1ccc(-c2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)cc1F
InChIInChI=1S/C22H23FN4O/c23-20-11-17(4-5-19(20)14-28)16-2-1-3-18(10-16)21-12-27(25-24-21)22-13-26-8-6-15(22)7-9-26/h1-5,10-12,15,22,28H,6-9,13-14H2/t22-/m0/s1
InChIKeyAMYFAKMASJQNAY-QFIPXVFZSA-N
MW378.45 g/mol
LogP3.51
Rot. Bonds4

About [4-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]-2-fluorophenyl]methanol

[4-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]-2-fluorophenyl]methanol (PubChem CID 155524684) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is [4-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]-2-fluorophenyl]methanol.

Molecular Properties

Compound Name[4-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]-2-fluorophenyl]methanol
PubChem CID155524684
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name[4-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]-2-fluorophenyl]methanol
SMILESOCc1ccc(-c2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)cc1F
InChIInChI=1S/C22H23FN4O/c23-20-11-17(4-5-19(20)14-28)16-2-1-3-18(10-16)21-12-27(25-24-21)22-13-26-8-6-15(22)7-9-26/h1-5,10-12,15,22,28H,6-9,13-14H2/t22-/m0/s1
InChIKeyAMYFAKMASJQNAY-QFIPXVFZSA-N
XLogP3.51
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]-2-fluorophenyl]methanol?
The IUPAC name of [4-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]-2-fluorophenyl]methanol (CID 155524684) is [4-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]-2-fluorophenyl]methanol.
What is the SMILES notation for [4-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]-2-fluorophenyl]methanol?
The canonical SMILES for [4-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]-2-fluorophenyl]methanol is OCc1ccc(-c2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)cc1F.
What is the InChIKey of [4-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]-2-fluorophenyl]methanol?
The InChIKey is AMYFAKMASJQNAY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23FN4O/c23-20-11-17(4-5-19(20)14-28)16-2-1-3-18(10-16)21-12-27(25-24-21)22-13-26-8-6-15(22)7-9-26/h1-5,10-12,15,22,28H,6-9,13-14H2/t22-/m0/s1.
What are the key properties of [4-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]-2-fluorophenyl]methanol?
[4-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]-2-fluorophenyl]methanol has a molecular weight of 378.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]triazol-4-yl]phenyl]-2-fluorophenyl]methanol is sourced from PubChem (CID 155524684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).