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

C18H17F3N2O2 — CID 5327817

IUPAC3-(2-cyclopropylethynyl)-4-(2-methylpropanoyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESCC(C)C(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O2/c1-11(2)15(24)23-14-6-4-3-5-13(14)22-16(25)17(23,18(19,20)21)10-9-12-7-8-12/h3-6,11-12H,7-8H2,1-2H3,(H,22,25)
InChIKeyODIWPNATPSFXGM-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.34
Rot. Bonds1

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

3-(2-cyclopropylethynyl)-4-(2-methylpropanoyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one (PubChem CID 5327817) has the molecular formula C18H17F3N2O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is 3-(2-cyclopropylethynyl)-4-(2-methylpropanoyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(2-cyclopropylethynyl)-4-(2-methylpropanoyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one
PubChem CID5327817
Molecular FormulaC18H17F3N2O2
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC Name3-(2-cyclopropylethynyl)-4-(2-methylpropanoyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESCC(C)C(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O2/c1-11(2)15(24)23-14-6-4-3-5-13(14)22-16(25)17(23,18(19,20)21)10-9-12-7-8-12/h3-6,11-12H,7-8H2,1-2H3,(H,22,25)
InChIKeyODIWPNATPSFXGM-UHFFFAOYSA-N
XLogP3.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cyclopropylethynyl)-4-(2-methylpropanoyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The IUPAC name of 3-(2-cyclopropylethynyl)-4-(2-methylpropanoyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one (CID 5327817) is 3-(2-cyclopropylethynyl)-4-(2-methylpropanoyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 3-(2-cyclopropylethynyl)-4-(2-methylpropanoyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The canonical SMILES for 3-(2-cyclopropylethynyl)-4-(2-methylpropanoyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one is CC(C)C(=O)N1c2ccccc2NC(=O)C1(C#CC1CC1)C(F)(F)F.
What is the InChIKey of 3-(2-cyclopropylethynyl)-4-(2-methylpropanoyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The InChIKey is ODIWPNATPSFXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2/c1-11(2)15(24)23-14-6-4-3-5-13(14)22-16(25)17(23,18(19,20)21)10-9-12-7-8-12/h3-6,11-12H,7-8H2,1-2H3,(H,22,25).
What are the key properties of 3-(2-cyclopropylethynyl)-4-(2-methylpropanoyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one?
3-(2-cyclopropylethynyl)-4-(2-methylpropanoyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one has a molecular weight of 350.34 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethynyl)-4-(2-methylpropanoyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 5327817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).