3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[3.4]oct-2-ene

C13H11FN2O — CID 90122058

IUPAC3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[3.4]oct-2-ene
SMILESFc1cccc(C#CC2=NOC23CCNC3)c1
InChIInChI=1S/C13H11FN2O/c14-11-3-1-2-10(8-11)4-5-12-13(17-16-12)6-7-15-9-13/h1-3,8,15H,6-7,9H2
InChIKeyUJRQBINYRJZXKY-UHFFFAOYSA-N
MW230.24 g/mol
LogP1.30
Rot. Bonds

About 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[3.4]oct-2-ene

3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[3.4]oct-2-ene (PubChem CID 90122058) has the molecular formula C13H11FN2O and a molecular weight of 230.24 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[3.4]oct-2-ene.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[3.4]oct-2-ene
PubChem CID90122058
Molecular FormulaC13H11FN2O
Molecular Weight230.24 g/mol
Exact Mass230.09
IUPAC Name3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[3.4]oct-2-ene
SMILESFc1cccc(C#CC2=NOC23CCNC3)c1
InChIInChI=1S/C13H11FN2O/c14-11-3-1-2-10(8-11)4-5-12-13(17-16-12)6-7-15-9-13/h1-3,8,15H,6-7,9H2
InChIKeyUJRQBINYRJZXKY-UHFFFAOYSA-N
XLogP1.30
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 51.30
H-Bond Donors ≤ 51
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 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[3.4]oct-2-ene?
The IUPAC name of 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[3.4]oct-2-ene (CID 90122058) is 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[3.4]oct-2-ene.
What is the SMILES notation for 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[3.4]oct-2-ene?
The canonical SMILES for 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[3.4]oct-2-ene is Fc1cccc(C#CC2=NOC23CCNC3)c1.
What is the InChIKey of 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[3.4]oct-2-ene?
The InChIKey is UJRQBINYRJZXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O/c14-11-3-1-2-10(8-11)4-5-12-13(17-16-12)6-7-15-9-13/h1-3,8,15H,6-7,9H2.
What are the key properties of 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[3.4]oct-2-ene?
3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[3.4]oct-2-ene has a molecular weight of 230.24 g/mol, XLogP of 1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)ethynyl]-1-oxa-2,7-diazaspiro[3.4]oct-2-ene is sourced from PubChem (CID 90122058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).