6-(7-azabicyclo[2.2.1]heptan-2-yl)-4-fluoro-1,3-dihydrobenzimidazol-2-one

C13H14FN3O — CID 70116821

IUPAC6-(7-azabicyclo[2.2.1]heptan-2-yl)-4-fluoro-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(C3CC4CCC3N4)cc(F)c2[nH]1
InChIInChI=1S/C13H14FN3O/c14-9-3-6(4-11-12(9)17-13(18)16-11)8-5-7-1-2-10(8)15-7/h3-4,7-8,10,15H,1-2,5H2,(H2,16,17,18)
InChIKeyGRVMCMJPGNBJSU-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.60
Rot. Bonds1

About 6-(7-azabicyclo[2.2.1]heptan-2-yl)-4-fluoro-1,3-dihydrobenzimidazol-2-one

6-(7-azabicyclo[2.2.1]heptan-2-yl)-4-fluoro-1,3-dihydrobenzimidazol-2-one (PubChem CID 70116821) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 6-(7-azabicyclo[2.2.1]heptan-2-yl)-4-fluoro-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name6-(7-azabicyclo[2.2.1]heptan-2-yl)-4-fluoro-1,3-dihydrobenzimidazol-2-one
PubChem CID70116821
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name6-(7-azabicyclo[2.2.1]heptan-2-yl)-4-fluoro-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2cc(C3CC4CCC3N4)cc(F)c2[nH]1
InChIInChI=1S/C13H14FN3O/c14-9-3-6(4-11-12(9)17-13(18)16-11)8-5-7-1-2-10(8)15-7/h3-4,7-8,10,15H,1-2,5H2,(H2,16,17,18)
InChIKeyGRVMCMJPGNBJSU-UHFFFAOYSA-N
XLogP1.60
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(7-azabicyclo[2.2.1]heptan-2-yl)-4-fluoro-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 6-(7-azabicyclo[2.2.1]heptan-2-yl)-4-fluoro-1,3-dihydrobenzimidazol-2-one (CID 70116821) is 6-(7-azabicyclo[2.2.1]heptan-2-yl)-4-fluoro-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 6-(7-azabicyclo[2.2.1]heptan-2-yl)-4-fluoro-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 6-(7-azabicyclo[2.2.1]heptan-2-yl)-4-fluoro-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2cc(C3CC4CCC3N4)cc(F)c2[nH]1.
What is the InChIKey of 6-(7-azabicyclo[2.2.1]heptan-2-yl)-4-fluoro-1,3-dihydrobenzimidazol-2-one?
The InChIKey is GRVMCMJPGNBJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c14-9-3-6(4-11-12(9)17-13(18)16-11)8-5-7-1-2-10(8)15-7/h3-4,7-8,10,15H,1-2,5H2,(H2,16,17,18).
What are the key properties of 6-(7-azabicyclo[2.2.1]heptan-2-yl)-4-fluoro-1,3-dihydrobenzimidazol-2-one?
6-(7-azabicyclo[2.2.1]heptan-2-yl)-4-fluoro-1,3-dihydrobenzimidazol-2-one has a molecular weight of 247.27 g/mol, XLogP of 1.60, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-azabicyclo[2.2.1]heptan-2-yl)-4-fluoro-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 70116821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).