3-[fluoro(1H-imidazol-5-yl)methyl]-3-azaspiro[5.5]undecane

C14H22FN3 — CID 67009950

IUPAC3-[fluoro(1H-imidazol-5-yl)methyl]-3-azaspiro[5.5]undecane
SMILESFC(c1cnc[nH]1)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C14H22FN3/c15-13(12-10-16-11-17-12)18-8-6-14(7-9-18)4-2-1-3-5-14/h10-11,13H,1-9H2,(H,16,17)
InChIKeyDSPQXVCXPRSXRA-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.42
Rot. Bonds2

About 3-[fluoro(1H-imidazol-5-yl)methyl]-3-azaspiro[5.5]undecane

3-[fluoro(1H-imidazol-5-yl)methyl]-3-azaspiro[5.5]undecane (PubChem CID 67009950) has the molecular formula C14H22FN3 and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-[fluoro(1H-imidazol-5-yl)methyl]-3-azaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[fluoro(1H-imidazol-5-yl)methyl]-3-azaspiro[5.5]undecane
PubChem CID67009950
Molecular FormulaC14H22FN3
Molecular Weight251.35 g/mol
Exact Mass251.18
IUPAC Name3-[fluoro(1H-imidazol-5-yl)methyl]-3-azaspiro[5.5]undecane
SMILESFC(c1cnc[nH]1)N1CCC2(CCCCC2)CC1
InChIInChI=1S/C14H22FN3/c15-13(12-10-16-11-17-12)18-8-6-14(7-9-18)4-2-1-3-5-14/h10-11,13H,1-9H2,(H,16,17)
InChIKeyDSPQXVCXPRSXRA-UHFFFAOYSA-N
XLogP3.42
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[fluoro(1H-imidazol-5-yl)methyl]-3-azaspiro[5.5]undecane?
The IUPAC name of 3-[fluoro(1H-imidazol-5-yl)methyl]-3-azaspiro[5.5]undecane (CID 67009950) is 3-[fluoro(1H-imidazol-5-yl)methyl]-3-azaspiro[5.5]undecane.
What is the SMILES notation for 3-[fluoro(1H-imidazol-5-yl)methyl]-3-azaspiro[5.5]undecane?
The canonical SMILES for 3-[fluoro(1H-imidazol-5-yl)methyl]-3-azaspiro[5.5]undecane is FC(c1cnc[nH]1)N1CCC2(CCCCC2)CC1.
What is the InChIKey of 3-[fluoro(1H-imidazol-5-yl)methyl]-3-azaspiro[5.5]undecane?
The InChIKey is DSPQXVCXPRSXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3/c15-13(12-10-16-11-17-12)18-8-6-14(7-9-18)4-2-1-3-5-14/h10-11,13H,1-9H2,(H,16,17).
What are the key properties of 3-[fluoro(1H-imidazol-5-yl)methyl]-3-azaspiro[5.5]undecane?
3-[fluoro(1H-imidazol-5-yl)methyl]-3-azaspiro[5.5]undecane has a molecular weight of 251.35 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro(1H-imidazol-5-yl)methyl]-3-azaspiro[5.5]undecane is sourced from PubChem (CID 67009950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).