3-[5-(2-phenylethynyl)-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one

C21H20N2O2 — CID 53493358

IUPAC3-[5-(2-phenylethynyl)-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCCCC2)CN1c1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C21H20N2O2/c24-20-23(16-21(25-20)13-5-2-6-14-21)19-12-11-18(15-22-19)10-9-17-7-3-1-4-8-17/h1,3-4,7-8,11-12,15H,2,5-6,13-14,16H2
InChIKeyOZKBWEDVSNOMJW-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.14
Rot. Bonds1

About 3-[5-(2-phenylethynyl)-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one

3-[5-(2-phenylethynyl)-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 53493358) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-[5-(2-phenylethynyl)-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[5-(2-phenylethynyl)-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID53493358
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name3-[5-(2-phenylethynyl)-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCCCC2)CN1c1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C21H20N2O2/c24-20-23(16-21(25-20)13-5-2-6-14-21)19-12-11-18(15-22-19)10-9-17-7-3-1-4-8-17/h1,3-4,7-8,11-12,15H,2,5-6,13-14,16H2
InChIKeyOZKBWEDVSNOMJW-UHFFFAOYSA-N
XLogP4.14
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Pyridin-2-yl-8-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 44159235
(4S)-3-[4-(6-amino-3-pyridinyl)cyclohexyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 72724968
(5R)-3-pyridin-2-ylspiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-2-one
CID 11196221
3-(3-Fluoro-5-(phenylethynyl)pyridin-2-yl)-5,5-dimethyloxazolidin-2-one
CID 53493104
5,5-Dimethyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 53493226
5-(Methoxymethyl)-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 53493230
(5R)-5-(methoxymethyl)-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 53493231
3-[5-[2-(3-Fluorophenyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 53493232
6-[5-(2-Phenylethynyl)-2-pyridinyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
CID 53493233
7-[5-(2-Phenylethynyl)-2-pyridinyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 53493355
5-Tert-butyl-3-[5-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 53493356
5,5-Dimethyl-3-[5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 53493357

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-phenylethynyl)-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-[5-(2-phenylethynyl)-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 53493358) is 3-[5-(2-phenylethynyl)-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[5-(2-phenylethynyl)-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[5-(2-phenylethynyl)-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one is O=C1OC2(CCCCC2)CN1c1ccc(C#Cc2ccccc2)cn1.
What is the InChIKey of 3-[5-(2-phenylethynyl)-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is OZKBWEDVSNOMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c24-20-23(16-21(25-20)13-5-2-6-14-21)19-12-11-18(15-22-19)10-9-17-7-3-1-4-8-17/h1,3-4,7-8,11-12,15H,2,5-6,13-14,16H2.
What are the key properties of 3-[5-(2-phenylethynyl)-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-[5-(2-phenylethynyl)-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 332.40 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-phenylethynyl)-2-pyridinyl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 53493358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).