3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane

C21H22N2O — CID 71147626

IUPAC3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane
SMILESc1cncc(CC2C(c3cc4ccccc4o3)C3CCN2CC3)c1
InChIInChI=1S/C21H22N2O/c1-2-6-19-17(5-1)13-20(24-19)21-16-7-10-23(11-8-16)18(21)12-15-4-3-9-22-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2
InChIKeyPKYHIFUJSVQVEG-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.25
Rot. Bonds3

About 3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane

3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane (PubChem CID 71147626) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane
PubChem CID71147626
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane
SMILESc1cncc(CC2C(c3cc4ccccc4o3)C3CCN2CC3)c1
InChIInChI=1S/C21H22N2O/c1-2-6-19-17(5-1)13-20(24-19)21-16-7-10-23(11-8-16)18(21)12-15-4-3-9-22-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2
InChIKeyPKYHIFUJSVQVEG-UHFFFAOYSA-N
XLogP4.25
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane (CID 71147626) is 3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane is c1cncc(CC2C(c3cc4ccccc4o3)C3CCN2CC3)c1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane?
The InChIKey is PKYHIFUJSVQVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-2-6-19-17(5-1)13-20(24-19)21-16-7-10-23(11-8-16)18(21)12-15-4-3-9-22-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2.
What are the key properties of 3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane?
3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane has a molecular weight of 318.42 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 71147626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).