2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone

C22H22N2O2 — CID 58485546

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)c1cc2cccc(-c3cccnc3)c2o1
InChIInChI=1S/C22H22N2O2/c25-20(11-18-14-24-9-6-15(18)7-10-24)21-12-16-3-1-5-19(22(16)26-21)17-4-2-8-23-13-17/h1-5,8,12-13,15,18H,6-7,9-11,14H2/t18-/m1/s1
InChIKeyNACUPWRDILEIFN-GOSISDBHSA-N
MW346.43 g/mol
LogP4.41
Rot. Bonds4

About 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone (PubChem CID 58485546) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone
PubChem CID58485546
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone
SMILESO=C(C[C@@H]1CN2CCC1CC2)c1cc2cccc(-c3cccnc3)c2o1
InChIInChI=1S/C22H22N2O2/c25-20(11-18-14-24-9-6-15(18)7-10-24)21-12-16-3-1-5-19(22(16)26-21)17-4-2-8-23-13-17/h1-5,8,12-13,15,18H,6-7,9-11,14H2/t18-/m1/s1
InChIKeyNACUPWRDILEIFN-GOSISDBHSA-N
XLogP4.41
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone (CID 58485546) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone is O=C(C[C@@H]1CN2CCC1CC2)c1cc2cccc(-c3cccnc3)c2o1.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone?
The InChIKey is NACUPWRDILEIFN-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N2O2/c25-20(11-18-14-24-9-6-15(18)7-10-24)21-12-16-3-1-5-19(22(16)26-21)17-4-2-8-23-13-17/h1-5,8,12-13,15,18H,6-7,9-11,14H2/t18-/m1/s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone has a molecular weight of 346.43 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone is sourced from PubChem (CID 58485546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).