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

C19H16N2O2 — CID 53493355

IUPAC7-[5-(2-phenylethynyl)-2-pyridinyl]-5-oxa-7-azaspiro[3.4]octan-6-one
SMILESO=C1OC2(CCC2)CN1c1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C19H16N2O2/c22-18-21(14-19(23-18)11-4-12-19)17-10-9-16(13-20-17)8-7-15-5-2-1-3-6-15/h1-3,5-6,9-10,13H,4,11-12,14H2
InChIKeyHQXOIYFDGVRGQN-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.36
Rot. Bonds1

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

7-[5-(2-phenylethynyl)-2-pyridinyl]-5-oxa-7-azaspiro[3.4]octan-6-one (PubChem CID 53493355) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 7-[5-(2-phenylethynyl)-2-pyridinyl]-5-oxa-7-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name7-[5-(2-phenylethynyl)-2-pyridinyl]-5-oxa-7-azaspiro[3.4]octan-6-one
PubChem CID53493355
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name7-[5-(2-phenylethynyl)-2-pyridinyl]-5-oxa-7-azaspiro[3.4]octan-6-one
SMILESO=C1OC2(CCC2)CN1c1ccc(C#Cc2ccccc2)cn1
InChIInChI=1S/C19H16N2O2/c22-18-21(14-19(23-18)11-4-12-19)17-10-9-16(13-20-17)8-7-15-5-2-1-3-6-15/h1-3,5-6,9-10,13H,4,11-12,14H2
InChIKeyHQXOIYFDGVRGQN-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
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]-5-oxa-7-azaspiro[3.4]octan-6-one?
The IUPAC name of 7-[5-(2-phenylethynyl)-2-pyridinyl]-5-oxa-7-azaspiro[3.4]octan-6-one (CID 53493355) is 7-[5-(2-phenylethynyl)-2-pyridinyl]-5-oxa-7-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 7-[5-(2-phenylethynyl)-2-pyridinyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
The canonical SMILES for 7-[5-(2-phenylethynyl)-2-pyridinyl]-5-oxa-7-azaspiro[3.4]octan-6-one is O=C1OC2(CCC2)CN1c1ccc(C#Cc2ccccc2)cn1.
What is the InChIKey of 7-[5-(2-phenylethynyl)-2-pyridinyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
The InChIKey is HQXOIYFDGVRGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c22-18-21(14-19(23-18)11-4-12-19)17-10-9-16(13-20-17)8-7-15-5-2-1-3-6-15/h1-3,5-6,9-10,13H,4,11-12,14H2.
What are the key properties of 7-[5-(2-phenylethynyl)-2-pyridinyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
7-[5-(2-phenylethynyl)-2-pyridinyl]-5-oxa-7-azaspiro[3.4]octan-6-one has a molecular weight of 304.35 g/mol, XLogP of 3.36, 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]-5-oxa-7-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 53493355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).