3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one

C19H19F3N2O2 — CID 5327801

IUPAC3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESCOc1ccc2c(c1)N(CC1CC1)C(C#CC1CC1)(C(F)(F)F)C(=O)N2
InChIInChI=1S/C19H19F3N2O2/c1-26-14-6-7-15-16(10-14)24(11-13-4-5-13)18(17(25)23-15,19(20,21)22)9-8-12-2-3-12/h6-7,10,12-13H,2-5,11H2,1H3,(H,23,25)
InChIKeyQLSGURHMEHGRRO-UHFFFAOYSA-N
MW364.37 g/mol
LogP3.58
Rot. Bonds3

About 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one

3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one (PubChem CID 5327801) has the molecular formula C19H19F3N2O2 and a molecular weight of 364.37 g/mol. Its IUPAC name is 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one
PubChem CID5327801
Molecular FormulaC19H19F3N2O2
Molecular Weight364.37 g/mol
Exact Mass364.14
IUPAC Name3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one
SMILESCOc1ccc2c(c1)N(CC1CC1)C(C#CC1CC1)(C(F)(F)F)C(=O)N2
InChIInChI=1S/C19H19F3N2O2/c1-26-14-6-7-15-16(10-14)24(11-13-4-5-13)18(17(25)23-15,19(20,21)22)9-8-12-2-3-12/h6-7,10,12-13H,2-5,11H2,1H3,(H,23,25)
InChIKeyQLSGURHMEHGRRO-UHFFFAOYSA-N
XLogP3.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 53.58
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-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The IUPAC name of 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one (CID 5327801) is 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one.
What is the SMILES notation for 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The canonical SMILES for 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one is COc1ccc2c(c1)N(CC1CC1)C(C#CC1CC1)(C(F)(F)F)C(=O)N2.
What is the InChIKey of 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one?
The InChIKey is QLSGURHMEHGRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2/c1-26-14-6-7-15-16(10-14)24(11-13-4-5-13)18(17(25)23-15,19(20,21)22)9-8-12-2-3-12/h6-7,10,12-13H,2-5,11H2,1H3,(H,23,25).
What are the key properties of 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one?
3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one has a molecular weight of 364.37 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropylethynyl)-4-(cyclopropylmethyl)-6-methoxy-3-(trifluoromethyl)-1H-quinoxalin-2-one is sourced from PubChem (CID 5327801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).