N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide

C16H18N2O2 — CID 10107236

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide
SMILESO=[13C](N[C@H]1CN2CCC1CC2)c1ccc2occc2c1
InChIInChI=1S/C16H18N2O2/c19-16(13-1-2-15-12(9-13)5-8-20-15)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1/i16+1
InChIKeyCXDMUUBLDHSHNL-XIGCBGLCSA-N
MW271.32 g/mol
LogP2.26
Rot. Bonds2

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide (PubChem CID 10107236) has the molecular formula C16H18N2O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide
PubChem CID10107236
Molecular FormulaC16H18N2O2
Molecular Weight271.32 g/mol
Exact Mass271.14
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide
SMILESO=[13C](N[C@H]1CN2CCC1CC2)c1ccc2occc2c1
InChIInChI=1S/C16H18N2O2/c19-16(13-1-2-15-12(9-13)5-8-20-15)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1/i16+1
InChIKeyCXDMUUBLDHSHNL-XIGCBGLCSA-N
XLogP2.26
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]furo[2,3-c]pyridine-5-(11C)carboxamide
CID 10084487
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-1-benzofuran-6-carboxamide
CID 22481785
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1-benzofuran-6-carboxamide
CID 10356529
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]furo[2,3-b]pyridine-5-carboxamide;dihydrochloride
CID 11573737
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-benzothiophene-5-carboxamide
CID 23529193
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(125I)iodo(125I)benzamide
CID 11325679
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-1,3-benzoxazole-6-carboxamide
CID 23529176
N-(1-azabicyclo[2.2.2]octan-3-yl)phenazine-2-carboxamide
CID 12985341
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-methylbenzamide
CID 16787826
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-bromo-4-methylbenzamide
CID 81472016
4-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-3-iodobenzamide
CID 58932943
3-amino-N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methylbenzamide
CID 16793700

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide (CID 10107236) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide is O=[13C](N[C@H]1CN2CCC1CC2)c1ccc2occc2c1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide?
The InChIKey is CXDMUUBLDHSHNL-XIGCBGLCSA-N. The full InChI is InChI=1S/C16H18N2O2/c19-16(13-1-2-15-12(9-13)5-8-20-15)17-14-10-18-6-3-11(14)4-7-18/h1-2,5,8-9,11,14H,3-4,6-7,10H2,(H,17,19)/t14-/m0/s1/i16+1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide has a molecular weight of 271.32 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-5-(13C)carboxamide is sourced from PubChem (CID 10107236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).