(3S)-3-[4-[3-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

C17H21FN4O — CID 155516230

IUPAC(3S)-3-[4-[3-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFCCOc1cccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)c1
InChIInChI=1S/C17H21FN4O/c18-6-9-23-15-3-1-2-14(10-15)16-11-22(20-19-16)17-12-21-7-4-13(17)5-8-21/h1-3,10-11,13,17H,4-9,12H2/t17-/m1/s1
InChIKeyGSEMJTPMJBMBRO-QGZVFWFLSA-N
MW316.38 g/mol
LogP2.56
Rot. Bonds5

About (3S)-3-[4-[3-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane

(3S)-3-[4-[3-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (PubChem CID 155516230) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is (3S)-3-[4-[3-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3S)-3-[4-[3-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
PubChem CID155516230
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name(3S)-3-[4-[3-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane
SMILESFCCOc1cccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)c1
InChIInChI=1S/C17H21FN4O/c18-6-9-23-15-3-1-2-14(10-15)16-11-22(20-19-16)17-12-21-7-4-13(17)5-8-21/h1-3,10-11,13,17H,4-9,12H2/t17-/m1/s1
InChIKeyGSEMJTPMJBMBRO-QGZVFWFLSA-N
XLogP2.56
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[3-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3S)-3-[4-[3-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane (CID 155516230) is (3S)-3-[4-[3-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3S)-3-[4-[3-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3S)-3-[4-[3-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is FCCOc1cccc(-c2cn([C@@H]3CN4CCC3CC4)nn2)c1.
What is the InChIKey of (3S)-3-[4-[3-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
The InChIKey is GSEMJTPMJBMBRO-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21FN4O/c18-6-9-23-15-3-1-2-14(10-15)16-11-22(20-19-16)17-12-21-7-4-13(17)5-8-21/h1-3,10-11,13,17H,4-9,12H2/t17-/m1/s1.
What are the key properties of (3S)-3-[4-[3-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane?
(3S)-3-[4-[3-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane has a molecular weight of 316.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[3-(2-fluoroethoxy)phenyl]triazol-1-yl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 155516230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).