3-(4-fluorophenyl)-1,4,9-triazaspiro[4.5]dec-3-en-2-one

C13H14FN3O — CID 102549228

IUPAC3-(4-fluorophenyl)-1,4,9-triazaspiro[4.5]dec-3-en-2-one
SMILESO=C1NC2(CCCNC2)N=C1c1ccc(F)cc1
InChIInChI=1S/C13H14FN3O/c14-10-4-2-9(3-5-10)11-12(18)17-13(16-11)6-1-7-15-8-13/h2-5,15H,1,6-8H2,(H,17,18)
InChIKeyONGPFKCGCREMTK-UHFFFAOYSA-N
MW247.27 g/mol
LogP0.82
Rot. Bonds1

About 3-(4-fluorophenyl)-1,4,9-triazaspiro[4.5]dec-3-en-2-one

3-(4-fluorophenyl)-1,4,9-triazaspiro[4.5]dec-3-en-2-one (PubChem CID 102549228) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1,4,9-triazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1,4,9-triazaspiro[4.5]dec-3-en-2-one
PubChem CID102549228
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name3-(4-fluorophenyl)-1,4,9-triazaspiro[4.5]dec-3-en-2-one
SMILESO=C1NC2(CCCNC2)N=C1c1ccc(F)cc1
InChIInChI=1S/C13H14FN3O/c14-10-4-2-9(3-5-10)11-12(18)17-13(16-11)6-1-7-15-8-13/h2-5,15H,1,6-8H2,(H,17,18)
InChIKeyONGPFKCGCREMTK-UHFFFAOYSA-N
XLogP0.82
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1,4,9-triazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-(4-fluorophenyl)-1,4,9-triazaspiro[4.5]dec-3-en-2-one (CID 102549228) is 3-(4-fluorophenyl)-1,4,9-triazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1,4,9-triazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-(4-fluorophenyl)-1,4,9-triazaspiro[4.5]dec-3-en-2-one is O=C1NC2(CCCNC2)N=C1c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1,4,9-triazaspiro[4.5]dec-3-en-2-one?
The InChIKey is ONGPFKCGCREMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c14-10-4-2-9(3-5-10)11-12(18)17-13(16-11)6-1-7-15-8-13/h2-5,15H,1,6-8H2,(H,17,18).
What are the key properties of 3-(4-fluorophenyl)-1,4,9-triazaspiro[4.5]dec-3-en-2-one?
3-(4-fluorophenyl)-1,4,9-triazaspiro[4.5]dec-3-en-2-one has a molecular weight of 247.27 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1,4,9-triazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 102549228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).