3'-(5,7-difluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]

C16H15F2N3O2 — CID 118051251

IUPAC3'-(5,7-difluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]
SMILESFc1cc(F)c2oc(C3=NC4(CN5CCC4CC5)ON3)cc2c1
InChIInChI=1S/C16H15F2N3O2/c17-11-5-9-6-13(22-14(9)12(18)7-11)15-19-16(23-20-15)8-21-3-1-10(16)2-4-21/h5-7,10H,1-4,8H2,(H,19,20)
InChIKeyJMECQKADAATRLT-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.41
Rot. Bonds1

About 3'-(5,7-difluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]

3'-(5,7-difluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole] (PubChem CID 118051251) has the molecular formula C16H15F2N3O2 and a molecular weight of 319.31 g/mol. Its IUPAC name is 3'-(5,7-difluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole].

Molecular Properties

Compound Name3'-(5,7-difluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]
PubChem CID118051251
Molecular FormulaC16H15F2N3O2
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name3'-(5,7-difluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]
SMILESFc1cc(F)c2oc(C3=NC4(CN5CCC4CC5)ON3)cc2c1
InChIInChI=1S/C16H15F2N3O2/c17-11-5-9-6-13(22-14(9)12(18)7-11)15-19-16(23-20-15)8-21-3-1-10(16)2-4-21/h5-7,10H,1-4,8H2,(H,19,20)
InChIKeyJMECQKADAATRLT-UHFFFAOYSA-N
XLogP2.41
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3'-(5,7-difluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]?
The IUPAC name of 3'-(5,7-difluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole] (CID 118051251) is 3'-(5,7-difluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole].
What is the SMILES notation for 3'-(5,7-difluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]?
The canonical SMILES for 3'-(5,7-difluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole] is Fc1cc(F)c2oc(C3=NC4(CN5CCC4CC5)ON3)cc2c1.
What is the InChIKey of 3'-(5,7-difluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]?
The InChIKey is JMECQKADAATRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O2/c17-11-5-9-6-13(22-14(9)12(18)7-11)15-19-16(23-20-15)8-21-3-1-10(16)2-4-21/h5-7,10H,1-4,8H2,(H,19,20).
What are the key properties of 3'-(5,7-difluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]?
3'-(5,7-difluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole] has a molecular weight of 319.31 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(5,7-difluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole] is sourced from PubChem (CID 118051251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).