(3S)-3-[4-[3-(3-fluoropropoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

C18H23FN4O — CID 155514460

IUPAC(3S)-3-[4-[3-(3-fluoropropoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFCCCOc1cccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)c1
InChIInChI=1S/C18H23FN4O/c19-7-2-10-24-16-4-1-3-15(11-16)17-12-23(21-20-17)18-13-22-8-5-14(18)6-9-22/h1,3-4,11-12,14,18H,2,5-10,13H2/t18-/m1/s1
InChIKeyGGPOGZSZLWNUEK-GOSISDBHSA-N
MW330.41 g/mol
LogP2.95
Rot. Bonds6

About (3S)-3-[4-[3-(3-fluoropropoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

(3S)-3-[4-[3-(3-fluoropropoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 155514460) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is (3S)-3-[4-[3-(3-fluoropropoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3S)-3-[4-[3-(3-fluoropropoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID155514460
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name(3S)-3-[4-[3-(3-fluoropropoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFCCCOc1cccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)c1
InChIInChI=1S/C18H23FN4O/c19-7-2-10-24-16-4-1-3-15(11-16)17-12-23(21-20-17)18-13-22-8-5-14(18)6-9-22/h1,3-4,11-12,14,18H,2,5-10,13H2/t18-/m1/s1
InChIKeyGGPOGZSZLWNUEK-GOSISDBHSA-N
XLogP2.95
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[3-(3-fluoropropoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3S)-3-[4-[3-(3-fluoropropoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 155514460) is (3S)-3-[4-[3-(3-fluoropropoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3S)-3-[4-[3-(3-fluoropropoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3S)-3-[4-[3-(3-fluoropropoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is FCCCOc1cccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)c1.
What is the InChIKey of (3S)-3-[4-[3-(3-fluoropropoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is GGPOGZSZLWNUEK-GOSISDBHSA-N. The full InChI is InChI=1S/C18H23FN4O/c19-7-2-10-24-16-4-1-3-15(11-16)17-12-23(21-20-17)18-13-22-8-5-14(18)6-9-22/h1,3-4,11-12,14,18H,2,5-10,13H2/t18-/m1/s1.
What are the key properties of (3S)-3-[4-[3-(3-fluoropropoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3S)-3-[4-[3-(3-fluoropropoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 330.41 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[3-(3-fluoropropoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 155514460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).