6-[5-(2-phenylethynyl)-2-pyridinyl]-4-oxa-6-azaspiro[2.4]heptan-5-one

C18H14N2O2 — CID 53493233

IUPAC6-[5-(2-phenylethynyl)-2-pyridinyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
SMILESO=C1OC2(CC2)CN1c1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C18H14N2O2/c21-17-20(13-18(22-17)10-11-18)16-9-8-15(12-19-16)7-6-14-4-2-1-3-5-14/h1-5,8-9,12H,10-11,13H2
InChIKeyJLSLJWLAEGRSQQ-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.97
Rot. Bonds1

About 6-[5-(2-phenylethynyl)-2-pyridinyl]-4-oxa-6-azaspiro[2.4]heptan-5-one

6-[5-(2-phenylethynyl)-2-pyridinyl]-4-oxa-6-azaspiro[2.4]heptan-5-one (PubChem CID 53493233) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 6-[5-(2-phenylethynyl)-2-pyridinyl]-4-oxa-6-azaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name6-[5-(2-phenylethynyl)-2-pyridinyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
PubChem CID53493233
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name6-[5-(2-phenylethynyl)-2-pyridinyl]-4-oxa-6-azaspiro[2.4]heptan-5-one
SMILESO=C1OC2(CC2)CN1c1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C18H14N2O2/c21-17-20(13-18(22-17)10-11-18)16-9-8-15(12-19-16)7-6-14-4-2-1-3-5-14/h1-5,8-9,12H,10-11,13H2
InChIKeyJLSLJWLAEGRSQQ-UHFFFAOYSA-N
XLogP2.97
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-phenylethynyl)-2-pyridinyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
The IUPAC name of 6-[5-(2-phenylethynyl)-2-pyridinyl]-4-oxa-6-azaspiro[2.4]heptan-5-one (CID 53493233) is 6-[5-(2-phenylethynyl)-2-pyridinyl]-4-oxa-6-azaspiro[2.4]heptan-5-one.
What is the SMILES notation for 6-[5-(2-phenylethynyl)-2-pyridinyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
The canonical SMILES for 6-[5-(2-phenylethynyl)-2-pyridinyl]-4-oxa-6-azaspiro[2.4]heptan-5-one is O=C1OC2(CC2)CN1c1ccc(C#Cc2ccccc2)cn1.
What is the InChIKey of 6-[5-(2-phenylethynyl)-2-pyridinyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
The InChIKey is JLSLJWLAEGRSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c21-17-20(13-18(22-17)10-11-18)16-9-8-15(12-19-16)7-6-14-4-2-1-3-5-14/h1-5,8-9,12H,10-11,13H2.
What are the key properties of 6-[5-(2-phenylethynyl)-2-pyridinyl]-4-oxa-6-azaspiro[2.4]heptan-5-one?
6-[5-(2-phenylethynyl)-2-pyridinyl]-4-oxa-6-azaspiro[2.4]heptan-5-one has a molecular weight of 290.32 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-phenylethynyl)-2-pyridinyl]-4-oxa-6-azaspiro[2.4]heptan-5-one is sourced from PubChem (CID 53493233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).