1-(3-chloro-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone

C19H20ClNO2 — CID 161215666

IUPAC1-(3-chloro-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone
SMILESO=C(C[C@@H]1C2CCN(CC2)C12CC2)c1ccc2occ(Cl)c2c1
InChIInChI=1S/C19H20ClNO2/c20-16-11-23-18-2-1-13(9-14(16)18)17(22)10-15-12-3-7-21(8-4-12)19(15)5-6-19/h1-2,9,11-12,15H,3-8,10H2/t15-/m1/s1
InChIKeyQBSRQWZWAQKBSN-OAHLLOKOSA-N
MW329.83 g/mol
LogP4.53
Rot. Bonds3

About 1-(3-chloro-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone

1-(3-chloro-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone (PubChem CID 161215666) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is 1-(3-chloro-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone.

Molecular Properties

Compound Name1-(3-chloro-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone
PubChem CID161215666
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name1-(3-chloro-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone
SMILESO=C(C[C@@H]1C2CCN(CC2)C12CC2)c1ccc2occ(Cl)c2c1
InChIInChI=1S/C19H20ClNO2/c20-16-11-23-18-2-1-13(9-14(16)18)17(22)10-15-12-3-7-21(8-4-12)19(15)5-6-19/h1-2,9,11-12,15H,3-8,10H2/t15-/m1/s1
InChIKeyQBSRQWZWAQKBSN-OAHLLOKOSA-N
XLogP4.53
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

carbon dioxide;3-methyl-1-benzofuran;1-(3-methyl-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride
CID 159814527
3-chloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzofuran-5-carboxamide
CID 139541471
carbon dioxide;2-chloro-1-benzothiophene;1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride
CID 161330051
N-(1-azabicyclo[3.2.1]octan-3-yl)-3-chloro-1-benzofuran-5-carboxamide
CID 22481716
1-(2-chloro-1-benzothiophen-6-yl)-2-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]ethanone
CID 158612464
2-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1-thieno[2,3-b]pyridin-2-ylethanone
CID 161078678
carbon dioxide;6-chloro-7-methyl-1-benzothiophene;1-(6-chloro-7-methyl-1-benzothiophen-2-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone;(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;hydrochloride
CID 158981112
1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)ethanone
CID 55181010
3-(piperidin-1-ylmethyl)-1-benzofuran-5-carboxylic acid
CID 117174366
N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 140827184
1-(3,4-dichlorophenyl)-2-[1-(furan-3-yl)pyrrolidin-3-yl]ethanone
CID 67353486
carbon dioxide;spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-amine;2-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1-[5-(trifluoromethyl)-1-benzothiophen-2-yl]ethanone;thionyl dichloride;5-(trifluoromethyl)-1-benzothiophene;5-(trifluoromethyl)-1-benzothiophene-2-carbonyl chloride
CID 158920196

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone?
The IUPAC name of 1-(3-chloro-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone (CID 161215666) is 1-(3-chloro-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone.
What is the SMILES notation for 1-(3-chloro-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone?
The canonical SMILES for 1-(3-chloro-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone is O=C(C[C@@H]1C2CCN(CC2)C12CC2)c1ccc2occ(Cl)c2c1.
What is the InChIKey of 1-(3-chloro-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone?
The InChIKey is QBSRQWZWAQKBSN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20ClNO2/c20-16-11-23-18-2-1-13(9-14(16)18)17(22)10-15-12-3-7-21(8-4-12)19(15)5-6-19/h1-2,9,11-12,15H,3-8,10H2/t15-/m1/s1.
What are the key properties of 1-(3-chloro-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone?
1-(3-chloro-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone has a molecular weight of 329.83 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone is sourced from PubChem (CID 161215666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).