7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one

C19H16N2O2 — CID 53493631

IUPAC7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one
SMILESO=C1CC2(COC2)CN1c1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C19H16N2O2/c22-18-10-19(13-23-14-19)12-21(18)17-9-8-16(11-20-17)7-6-15-4-2-1-3-5-15/h1-5,8-9,11H,10,12-14H2
InChIKeyPLXHRYFJSLJHBP-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.23
Rot. Bonds1

About 7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one

7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one (PubChem CID 53493631) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one
PubChem CID53493631
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one
SMILESO=C1CC2(COC2)CN1c1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C19H16N2O2/c22-18-10-19(13-23-14-19)12-21(18)17-9-8-16(11-20-17)7-6-15-4-2-1-3-5-15/h1-5,8-9,11H,10,12-14H2
InChIKeyPLXHRYFJSLJHBP-UHFFFAOYSA-N
XLogP2.23
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.23
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 7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one?
The IUPAC name of 7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one (CID 53493631) is 7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one?
The canonical SMILES for 7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one is O=C1CC2(COC2)CN1c1ccc(C#Cc2ccccc2)cn1.
What is the InChIKey of 7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one?
The InChIKey is PLXHRYFJSLJHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c22-18-10-19(13-23-14-19)12-21(18)17-9-8-16(11-20-17)7-6-15-4-2-1-3-5-15/h1-5,8-9,11H,10,12-14H2.
What are the key properties of 7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one?
7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one has a molecular weight of 304.35 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(2-phenylethynyl)-2-pyridinyl]-2-oxa-7-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 53493631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).