5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole;hydrochloride

C17H22ClN3O2 — CID 119947868

IUPAC5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1ccc(OCc2noc(CC3CC4CCC(C3)N4)n2)cc1
InChIInChI=1S/C17H21N3O2.ClH/c1-2-4-15(5-3-1)21-11-16-19-17(22-20-16)10-12-8-13-6-7-14(9-12)18-13;/h1-5,12-14,18H,6-11H2;1H
InChIKeyAUBHPGQOHDNFKU-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.14
Rot. Bonds5

About 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole;hydrochloride

5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 119947868) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole;hydrochloride
PubChem CID119947868
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1ccc(OCc2noc(CC3CC4CCC(C3)N4)n2)cc1
InChIInChI=1S/C17H21N3O2.ClH/c1-2-4-15(5-3-1)21-11-16-19-17(22-20-16)10-12-8-13-6-7-14(9-12)18-13;/h1-5,12-14,18H,6-11H2;1H
InChIKeyAUBHPGQOHDNFKU-UHFFFAOYSA-N
XLogP3.14
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole;hydrochloride (CID 119947868) is 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole;hydrochloride is Cl.c1ccc(OCc2noc(CC3CC4CCC(C3)N4)n2)cc1.
What is the InChIKey of 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is AUBHPGQOHDNFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2.ClH/c1-2-4-15(5-3-1)21-11-16-19-17(22-20-16)10-12-8-13-6-7-14(9-12)18-13;/h1-5,12-14,18H,6-11H2;1H.
What are the key properties of 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole;hydrochloride?
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 335.84 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-(phenoxymethyl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 119947868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).