7-[2-(3-fluorophenyl)ethynyl]-5-oxa-2,6-diazaspiro[3.4]oct-7-ene

C13H11FN2O — CID 123909652

IUPAC7-[2-(3-fluorophenyl)ethynyl]-5-oxa-2,6-diazaspiro[3.4]oct-7-ene
SMILESFc1cccc(C#CC2=CC3(CNC3)ON2)c1
InChIInChI=1S/C13H11FN2O/c14-11-3-1-2-10(6-11)4-5-12-7-13(17-16-12)8-15-9-13/h1-3,6-7,15-16H,8-9H2
InChIKeyUYVWBHBWKMDFGV-UHFFFAOYSA-N
MW230.24 g/mol
LogP0.94
Rot. Bonds

About 7-[2-(3-fluorophenyl)ethynyl]-5-oxa-2,6-diazaspiro[3.4]oct-7-ene

7-[2-(3-fluorophenyl)ethynyl]-5-oxa-2,6-diazaspiro[3.4]oct-7-ene (PubChem CID 123909652) has the molecular formula C13H11FN2O and a molecular weight of 230.24 g/mol. Its IUPAC name is 7-[2-(3-fluorophenyl)ethynyl]-5-oxa-2,6-diazaspiro[3.4]oct-7-ene.

Molecular Properties

Compound Name7-[2-(3-fluorophenyl)ethynyl]-5-oxa-2,6-diazaspiro[3.4]oct-7-ene
PubChem CID123909652
Molecular FormulaC13H11FN2O
Molecular Weight230.24 g/mol
Exact Mass230.09
IUPAC Name7-[2-(3-fluorophenyl)ethynyl]-5-oxa-2,6-diazaspiro[3.4]oct-7-ene
SMILESFc1cccc(C#CC2=CC3(CNC3)ON2)c1
InChIInChI=1S/C13H11FN2O/c14-11-3-1-2-10(6-11)4-5-12-7-13(17-16-12)8-15-9-13/h1-3,6-7,15-16H,8-9H2
InChIKeyUYVWBHBWKMDFGV-UHFFFAOYSA-N
XLogP0.94
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.94
H-Bond Donors ≤ 52
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-[2-(3-fluorophenyl)ethynyl]-5-oxa-2,6-diazaspiro[3.4]oct-7-ene?
The IUPAC name of 7-[2-(3-fluorophenyl)ethynyl]-5-oxa-2,6-diazaspiro[3.4]oct-7-ene (CID 123909652) is 7-[2-(3-fluorophenyl)ethynyl]-5-oxa-2,6-diazaspiro[3.4]oct-7-ene.
What is the SMILES notation for 7-[2-(3-fluorophenyl)ethynyl]-5-oxa-2,6-diazaspiro[3.4]oct-7-ene?
The canonical SMILES for 7-[2-(3-fluorophenyl)ethynyl]-5-oxa-2,6-diazaspiro[3.4]oct-7-ene is Fc1cccc(C#CC2=CC3(CNC3)ON2)c1.
What is the InChIKey of 7-[2-(3-fluorophenyl)ethynyl]-5-oxa-2,6-diazaspiro[3.4]oct-7-ene?
The InChIKey is UYVWBHBWKMDFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O/c14-11-3-1-2-10(6-11)4-5-12-7-13(17-16-12)8-15-9-13/h1-3,6-7,15-16H,8-9H2.
What are the key properties of 7-[2-(3-fluorophenyl)ethynyl]-5-oxa-2,6-diazaspiro[3.4]oct-7-ene?
7-[2-(3-fluorophenyl)ethynyl]-5-oxa-2,6-diazaspiro[3.4]oct-7-ene has a molecular weight of 230.24 g/mol, XLogP of 0.94, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3-fluorophenyl)ethynyl]-5-oxa-2,6-diazaspiro[3.4]oct-7-ene is sourced from PubChem (CID 123909652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).