1-ethyl-4-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]quinoxaline-2,3-dione

C17H15F3N4O3 — CID 126819630

IUPAC1-ethyl-4-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)n(Cc2ccc(OCC(F)(F)F)nn2)c2ccccc21
InChIInChI=1S/C17H15F3N4O3/c1-2-23-12-5-3-4-6-13(12)24(16(26)15(23)25)9-11-7-8-14(22-21-11)27-10-17(18,19)20/h3-8H,2,9-10H2,1H3
InChIKeyRLJXNRPWNCFFFE-UHFFFAOYSA-N
MW380.33 g/mol
LogP1.96
Rot. Bonds5

About 1-ethyl-4-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]quinoxaline-2,3-dione

1-ethyl-4-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]quinoxaline-2,3-dione (PubChem CID 126819630) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is 1-ethyl-4-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]quinoxaline-2,3-dione.

Molecular Properties

Compound Name1-ethyl-4-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]quinoxaline-2,3-dione
PubChem CID126819630
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC Name1-ethyl-4-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)n(Cc2ccc(OCC(F)(F)F)nn2)c2ccccc21
InChIInChI=1S/C17H15F3N4O3/c1-2-23-12-5-3-4-6-13(12)24(16(26)15(23)25)9-11-7-8-14(22-21-11)27-10-17(18,19)20/h3-8H,2,9-10H2,1H3
InChIKeyRLJXNRPWNCFFFE-UHFFFAOYSA-N
XLogP1.96
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]quinoxaline-2,3-dione?
The IUPAC name of 1-ethyl-4-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]quinoxaline-2,3-dione (CID 126819630) is 1-ethyl-4-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]quinoxaline-2,3-dione.
What is the SMILES notation for 1-ethyl-4-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]quinoxaline-2,3-dione?
The canonical SMILES for 1-ethyl-4-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]quinoxaline-2,3-dione is CCn1c(=O)c(=O)n(Cc2ccc(OCC(F)(F)F)nn2)c2ccccc21.
What is the InChIKey of 1-ethyl-4-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]quinoxaline-2,3-dione?
The InChIKey is RLJXNRPWNCFFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3/c1-2-23-12-5-3-4-6-13(12)24(16(26)15(23)25)9-11-7-8-14(22-21-11)27-10-17(18,19)20/h3-8H,2,9-10H2,1H3.
What are the key properties of 1-ethyl-4-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]quinoxaline-2,3-dione?
1-ethyl-4-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]quinoxaline-2,3-dione has a molecular weight of 380.33 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]quinoxaline-2,3-dione is sourced from PubChem (CID 126819630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).