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

C19H19F3N2O — CID 5327795

IUPAC4-(2-cyclopropylethyl)-3-(2-cyclopropylethynyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESO=C1Nc2ccccc2N(CCC2CC2)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C19H19F3N2O/c20-19(21,22)18(11-9-13-5-6-13)17(25)23-15-3-1-2-4-16(15)24(18)12-10-14-7-8-14/h1-4,13-14H,5-8,10,12H2,(H,23,25)
InChIKeyACRMUUVSFAYPRI-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.96
Rot. Bonds3

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

4-(2-cyclopropylethyl)-3-(2-cyclopropylethynyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one (PubChem CID 5327795) has the molecular formula C19H19F3N2O and a molecular weight of 348.37 g/mol. Its IUPAC name is 4-(2-cyclopropylethyl)-3-(2-cyclopropylethynyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-(2-cyclopropylethyl)-3-(2-cyclopropylethynyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one
PubChem CID5327795
Molecular FormulaC19H19F3N2O
Molecular Weight348.37 g/mol
Exact Mass348.14
IUPAC Name4-(2-cyclopropylethyl)-3-(2-cyclopropylethynyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESO=C1Nc2ccccc2N(CCC2CC2)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C19H19F3N2O/c20-19(21,22)18(11-9-13-5-6-13)17(25)23-15-3-1-2-4-16(15)24(18)12-10-14-7-8-14/h1-4,13-14H,5-8,10,12H2,(H,23,25)
InChIKeyACRMUUVSFAYPRI-UHFFFAOYSA-N
XLogP3.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.96
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 4-(2-cyclopropylethyl)-3-(2-cyclopropylethynyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The IUPAC name of 4-(2-cyclopropylethyl)-3-(2-cyclopropylethynyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one (CID 5327795) is 4-(2-cyclopropylethyl)-3-(2-cyclopropylethynyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 4-(2-cyclopropylethyl)-3-(2-cyclopropylethynyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The canonical SMILES for 4-(2-cyclopropylethyl)-3-(2-cyclopropylethynyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one is O=C1Nc2ccccc2N(CCC2CC2)C1(C#CC1CC1)C(F)(F)F.
What is the InChIKey of 4-(2-cyclopropylethyl)-3-(2-cyclopropylethynyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The InChIKey is ACRMUUVSFAYPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O/c20-19(21,22)18(11-9-13-5-6-13)17(25)23-15-3-1-2-4-16(15)24(18)12-10-14-7-8-14/h1-4,13-14H,5-8,10,12H2,(H,23,25).
What are the key properties of 4-(2-cyclopropylethyl)-3-(2-cyclopropylethynyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one?
4-(2-cyclopropylethyl)-3-(2-cyclopropylethynyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one has a molecular weight of 348.37 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropylethyl)-3-(2-cyclopropylethynyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 5327795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).