3-chloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzofuran-5-carboxamide

C17H17ClN2O2 — CID 139541471

IUPAC3-chloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzofuran-5-carboxamide
SMILESO=C(NC1C2CCN(C2)C12CC2)c1ccc2occ(Cl)c2c1
InChIInChI=1S/C17H17ClN2O2/c18-13-9-22-14-2-1-10(7-12(13)14)16(21)19-15-11-3-6-20(8-11)17(15)4-5-17/h1-2,7,9,11,15H,3-6,8H2,(H,19,21)
InChIKeyMHASIKIWTNHQGW-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.05
Rot. Bonds2

About 3-chloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzofuran-5-carboxamide

3-chloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzofuran-5-carboxamide (PubChem CID 139541471) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 3-chloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzofuran-5-carboxamide.

Molecular Properties

Compound Name3-chloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzofuran-5-carboxamide
PubChem CID139541471
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name3-chloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzofuran-5-carboxamide
SMILESO=C(NC1C2CCN(C2)C12CC2)c1ccc2occ(Cl)c2c1
InChIInChI=1S/C17H17ClN2O2/c18-13-9-22-14-2-1-10(7-12(13)14)16(21)19-15-11-3-6-20(8-11)17(15)4-5-17/h1-2,7,9,11,15H,3-6,8H2,(H,19,21)
InChIKeyMHASIKIWTNHQGW-UHFFFAOYSA-N
XLogP3.05
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-azabicyclo[3.2.1]octan-3-yl)-3-chloro-1-benzofuran-5-carboxamide
CID 22481716
1-(3-chloro-1-benzofuran-5-yl)-2-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]ethanone
CID 161215666
6,7-dichloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzothiophene-2-carboxamide
CID 139541768
N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 140827184
7-(1-methylcyclopropyl)-N-[(3R)-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl]-1-benzothiophene-2-carboxamide
CID 139541780
N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-ylfuro[3,2-b]pyridine-5-carboxamide;hydrochloride
CID 140827181
7-fluoro-6-methoxy-N-[(3R)-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl]-1-benzothiophene-2-carboxamide
CID 139541776
N-(1-azabicyclo[2.2.2]octan-3-yl)-8-chloronaphthalene-2-carboxamide
CID 22243458
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide
CID 10107236
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
N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-1-methylbenzimidazole-5-carboxamide
CID 139541555
6-chloro-N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.1]heptan-3-yl]-1-benzothiophene-2-carboxamide
CID 139541468

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzofuran-5-carboxamide?
The IUPAC name of 3-chloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzofuran-5-carboxamide (CID 139541471) is 3-chloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzofuran-5-carboxamide.
What is the SMILES notation for 3-chloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzofuran-5-carboxamide?
The canonical SMILES for 3-chloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzofuran-5-carboxamide is O=C(NC1C2CCN(C2)C12CC2)c1ccc2occ(Cl)c2c1.
What is the InChIKey of 3-chloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzofuran-5-carboxamide?
The InChIKey is MHASIKIWTNHQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/c18-13-9-22-14-2-1-10(7-12(13)14)16(21)19-15-11-3-6-20(8-11)17(15)4-5-17/h1-2,7,9,11,15H,3-6,8H2,(H,19,21).
What are the key properties of 3-chloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzofuran-5-carboxamide?
3-chloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzofuran-5-carboxamide has a molecular weight of 316.79 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-spiro[1-azabicyclo[2.2.1]heptane-2,1'-cyclopropane]-3-yl-1-benzofuran-5-carboxamide is sourced from PubChem (CID 139541471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).