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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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).