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

C24H25NO3 — CID 58485646

IUPAC2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone
SMILESCOc1ccccc1-c1cccc2cc(C(=O)C[C@@H]3CN4CCC3CC4)oc12
InChIInChI=1S/C24H25NO3/c1-27-22-8-3-2-6-19(22)20-7-4-5-17-14-23(28-24(17)20)21(26)13-18-15-25-11-9-16(18)10-12-25/h2-8,14,16,18H,9-13,15H2,1H3/t18-/m1/s1
InChIKeyFLKRWXZIMYHLBQ-GOSISDBHSA-N
MW375.47 g/mol
LogP5.02
Rot. Bonds5

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

2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone (PubChem CID 58485646) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone.

Molecular Properties

Compound Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone
PubChem CID58485646
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone
SMILESCOc1ccccc1-c1cccc2cc(C(=O)C[C@@H]3CN4CCC3CC4)oc12
InChIInChI=1S/C24H25NO3/c1-27-22-8-3-2-6-19(22)20-7-4-5-17-14-23(28-24(17)20)21(26)13-18-15-25-11-9-16(18)10-12-25/h2-8,14,16,18H,9-13,15H2,1H3/t18-/m1/s1
InChIKeyFLKRWXZIMYHLBQ-GOSISDBHSA-N
XLogP5.02
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-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

Related Compounds

2-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone
CID 58485521
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(7-pyridin-3-yl-1-benzofuran-2-yl)ethanone
CID 58485546
1-[4-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]pyrrolidin-2-one
CID 58485568
N-[3-[2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]phenyl]furan-2-carboxamide
CID 58485507
3-[2-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1-benzofuran-7-yl]-N-(3-ethoxypropyl)benzamide
CID 58485623
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(hydroxymethyl)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314335
1-(7-methoxy-1-benzofuran-2-yl)propan-1-one
CID 65427049
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-methoxyphenyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 67313686
2-(1-azabicyclo[2.2.2]octan-3-yl)-N-[2-(4-methoxyphenyl)phenyl]acetamide
CID 67042246
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-[3-(hydroxymethyl)phenyl]-1-benzothiophen-2-yl]ethanone
CID 58485634
(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid
CID 99639026
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[2-(cyclobutanecarbonylamino)phenyl]-1-benzofuran-2-carboxamide
CID 58675178

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone?
The IUPAC name of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone (CID 58485646) is 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone.
What is the SMILES notation for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone?
The canonical SMILES for 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone is COc1ccccc1-c1cccc2cc(C(=O)C[C@@H]3CN4CCC3CC4)oc12.
What is the InChIKey of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone?
The InChIKey is FLKRWXZIMYHLBQ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H25NO3/c1-27-22-8-3-2-6-19(22)20-7-4-5-17-14-23(28-24(17)20)21(26)13-18-15-25-11-9-16(18)10-12-25/h2-8,14,16,18H,9-13,15H2,1H3/t18-/m1/s1.
What are the key properties of 2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone?
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[7-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone has a molecular weight of 375.47 g/mol, XLogP of 5.02, 5 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-(2-methoxyphenyl)-1-benzofuran-2-yl]ethanone is sourced from PubChem (CID 58485646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).