N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1H-benzimidazole-4-carboxamide

C15H17BrN4O — CID 850954

IUPACN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1H-benzimidazole-4-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12
InChIInChI=1S/C15H17BrN4O/c16-10-5-11(14-12(6-10)17-8-18-14)15(21)19-13-7-20-3-1-9(13)2-4-20/h5-6,8-9,13H,1-4,7H2,(H,17,18)(H,19,21)/t13-/m1/s1
InChIKeyQPXFEYWQPIKKED-CYBMUJFWSA-N
MW349.23 g/mol
LogP2.15
Rot. Bonds2

About N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1H-benzimidazole-4-carboxamide

N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1H-benzimidazole-4-carboxamide (PubChem CID 850954) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1H-benzimidazole-4-carboxamide
PubChem CID850954
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC NameN-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1H-benzimidazole-4-carboxamide
SMILESO=C(N[C@@H]1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12
InChIInChI=1S/C15H17BrN4O/c16-10-5-11(14-12(6-10)17-8-18-14)15(21)19-13-7-20-3-1-9(13)2-4-20/h5-6,8-9,13H,1-4,7H2,(H,17,18)(H,19,21)/t13-/m1/s1
InChIKeyQPXFEYWQPIKKED-CYBMUJFWSA-N
XLogP2.15
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1H-benzimidazole-4-carboxamide (CID 850954) is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1H-benzimidazole-4-carboxamide is O=C(N[C@@H]1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12.
What is the InChIKey of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1H-benzimidazole-4-carboxamide?
The InChIKey is QPXFEYWQPIKKED-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17BrN4O/c16-10-5-11(14-12(6-10)17-8-18-14)15(21)19-13-7-20-3-1-9(13)2-4-20/h5-6,8-9,13H,1-4,7H2,(H,17,18)(H,19,21)/t13-/m1/s1.
What are the key properties of N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1H-benzimidazole-4-carboxamide?
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1H-benzimidazole-4-carboxamide has a molecular weight of 349.23 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-bromo-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 850954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).