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

C16H16FN3O2 — CID 118051181

IUPAC3'-(5-fluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]
SMILESFc1ccc2oc(C3=NC4(CN5CCC4CC5)ON3)cc2c1
InChIInChI=1S/C16H16FN3O2/c17-12-1-2-13-10(7-12)8-14(21-13)15-18-16(22-19-15)9-20-5-3-11(16)4-6-20/h1-2,7-8,11H,3-6,9H2,(H,18,19)
InChIKeyTXMONDAXIKKFEJ-UHFFFAOYSA-N
MW301.32 g/mol
LogP2.28
Rot. Bonds1

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

3'-(5-fluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole] (PubChem CID 118051181) has the molecular formula C16H16FN3O2 and a molecular weight of 301.32 g/mol. Its IUPAC name is 3'-(5-fluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole].

Molecular Properties

Compound Name3'-(5-fluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]
PubChem CID118051181
Molecular FormulaC16H16FN3O2
Molecular Weight301.32 g/mol
Exact Mass301.12
IUPAC Name3'-(5-fluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]
SMILESFc1ccc2oc(C3=NC4(CN5CCC4CC5)ON3)cc2c1
InChIInChI=1S/C16H16FN3O2/c17-12-1-2-13-10(7-12)8-14(21-13)15-18-16(22-19-15)9-20-5-3-11(16)4-6-20/h1-2,7-8,11H,3-6,9H2,(H,18,19)
InChIKeyTXMONDAXIKKFEJ-UHFFFAOYSA-N
XLogP2.28
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3'-(5-fluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]?
The IUPAC name of 3'-(5-fluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole] (CID 118051181) is 3'-(5-fluoro-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-fluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]?
The canonical SMILES for 3'-(5-fluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole] is Fc1ccc2oc(C3=NC4(CN5CCC4CC5)ON3)cc2c1.
What is the InChIKey of 3'-(5-fluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]?
The InChIKey is TXMONDAXIKKFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2/c17-12-1-2-13-10(7-12)8-14(21-13)15-18-16(22-19-15)9-20-5-3-11(16)4-6-20/h1-2,7-8,11H,3-6,9H2,(H,18,19).
What are the key properties of 3'-(5-fluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole]?
3'-(5-fluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole] has a molecular weight of 301.32 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(5-fluoro-1-benzofuran-2-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-2H-1,2,4-oxadiazole] is sourced from PubChem (CID 118051181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).