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

C18H17F3N2O — CID 5327791

IUPAC3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESO=C1Nc2ccccc2N(CC2CC2)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O/c19-18(20,21)17(10-9-12-5-6-12)16(24)22-14-3-1-2-4-15(14)23(17)11-13-7-8-13/h1-4,12-13H,5-8,11H2,(H,22,24)
InChIKeyLVTDIDQSIGPRAN-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.57
Rot. Bonds2

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

3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one (PubChem CID 5327791) has the molecular formula C18H17F3N2O and a molecular weight of 334.34 g/mol. Its IUPAC name is 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one
PubChem CID5327791
Molecular FormulaC18H17F3N2O
Molecular Weight334.34 g/mol
Exact Mass334.13
IUPAC Name3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESO=C1Nc2ccccc2N(CC2CC2)C1(C#CC1CC1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O/c19-18(20,21)17(10-9-12-5-6-12)16(24)22-14-3-1-2-4-15(14)23(17)11-13-7-8-13/h1-4,12-13H,5-8,11H2,(H,22,24)
InChIKeyLVTDIDQSIGPRAN-UHFFFAOYSA-N
XLogP3.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.57
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-(cyclopropylmethyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The IUPAC name of 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one (CID 5327791) is 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The canonical SMILES for 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one is O=C1Nc2ccccc2N(CC2CC2)C1(C#CC1CC1)C(F)(F)F.
What is the InChIKey of 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The InChIKey is LVTDIDQSIGPRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O/c19-18(20,21)17(10-9-12-5-6-12)16(24)22-14-3-1-2-4-15(14)23(17)11-13-7-8-13/h1-4,12-13H,5-8,11H2,(H,22,24).
What are the key properties of 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one?
3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one has a molecular weight of 334.34 g/mol, XLogP of 3.57, 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-(cyclopropylmethyl)-3-(trifluoromethyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 5327791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).