6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one

C19H16FN3O — CID 53494298

IUPAC6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one
SMILESCN1C(=O)N(c2ccc(C#Cc3cccc(F)c3)cn2)CC12CC2
InChIInChI=1S/C19H16FN3O/c1-22-18(24)23(13-19(22)9-10-19)17-8-7-15(12-21-17)6-5-14-3-2-4-16(20)11-14/h2-4,7-8,11-12H,9-10,13H2,1H3
InChIKeyYAQDVJZBEQGRHR-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.02
Rot. Bonds1

About 6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one

6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one (PubChem CID 53494298) has the molecular formula C19H16FN3O and a molecular weight of 321.36 g/mol. Its IUPAC name is 6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one
PubChem CID53494298
Molecular FormulaC19H16FN3O
Molecular Weight321.36 g/mol
Exact Mass321.13
IUPAC Name6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one
SMILESCN1C(=O)N(c2ccc(C#Cc3cccc(F)c3)cn2)CC12CC2
InChIInChI=1S/C19H16FN3O/c1-22-18(24)23(13-19(22)9-10-19)17-8-7-15(12-21-17)6-5-14-3-2-4-16(20)11-14/h2-4,7-8,11-12H,9-10,13H2,1H3
InChIKeyYAQDVJZBEQGRHR-UHFFFAOYSA-N
XLogP3.02
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one?
The IUPAC name of 6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one (CID 53494298) is 6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one.
What is the SMILES notation for 6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one?
The canonical SMILES for 6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one is CN1C(=O)N(c2ccc(C#Cc3cccc(F)c3)cn2)CC12CC2.
What is the InChIKey of 6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one?
The InChIKey is YAQDVJZBEQGRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O/c1-22-18(24)23(13-19(22)9-10-19)17-8-7-15(12-21-17)6-5-14-3-2-4-16(20)11-14/h2-4,7-8,11-12H,9-10,13H2,1H3.
What are the key properties of 6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one?
6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one has a molecular weight of 321.36 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-4-methyl-4,6-diazaspiro[2.4]heptan-5-one is sourced from PubChem (CID 53494298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).