3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one

C17H15F3N2O — CID 5327792

IUPAC3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESC=CCN1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C17H15F3N2O/c1-2-11-22-14-6-4-3-5-13(14)21-15(23)16(22,17(18,19)20)10-9-12-7-8-12/h2-6,12H,1,7-8,11H2,(H,21,23)
InChIKeyGWIOQRWSQKIJJB-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.35
Rot. Bonds2

About 3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one

3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one (PubChem CID 5327792) has the molecular formula C17H15F3N2O and a molecular weight of 320.31 g/mol. Its IUPAC name is 3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one
PubChem CID5327792
Molecular FormulaC17H15F3N2O
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC Name3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESC=CCN1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C17H15F3N2O/c1-2-11-22-14-6-4-3-5-13(14)21-15(23)16(22,17(18,19)20)10-9-12-7-8-12/h2-6,12H,1,7-8,11H2,(H,21,23)
InChIKeyGWIOQRWSQKIJJB-UHFFFAOYSA-N
XLogP3.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The IUPAC name of 3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one (CID 5327792) is 3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The canonical SMILES for 3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one is C=CCN1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F.
What is the InChIKey of 3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The InChIKey is GWIOQRWSQKIJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O/c1-2-11-22-14-6-4-3-5-13(14)21-15(23)16(22,17(18,19)20)10-9-12-7-8-12/h2-6,12H,1,7-8,11H2,(H,21,23).
What are the key properties of 3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one?
3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one has a molecular weight of 320.31 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethynyl)-4-prop-2-enyl-3-(trifluoromethyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 5327792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).