7-imidazol-1-yl-4-propyl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione;hydrate

C15H15F3N4O3 — CID 19101560

IUPAC7-imidazol-1-yl-4-propyl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione;hydrate
SMILESCCCn1c(=O)c(=O)[nH]c2cc(-n3ccnc3)c(C(F)(F)F)cc21.O
InChIInChI=1S/C15H13F3N4O2.H2O/c1-2-4-22-12-6-9(15(16,17)18)11(21-5-3-19-8-21)7-10(12)20-13(23)14(22)24;/h3,5-8H,2,4H2,1H3,(H,20,23);1H2
InChIKeyLFMYNOLXUJSJAA-UHFFFAOYSA-N
MW356.30 g/mol
LogP1.48
Rot. Bonds3

About 7-imidazol-1-yl-4-propyl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione;hydrate

7-imidazol-1-yl-4-propyl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione;hydrate (PubChem CID 19101560) has the molecular formula C15H15F3N4O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is 7-imidazol-1-yl-4-propyl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione;hydrate.

Molecular Properties

Compound Name7-imidazol-1-yl-4-propyl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione;hydrate
PubChem CID19101560
Molecular FormulaC15H15F3N4O3
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC Name7-imidazol-1-yl-4-propyl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione;hydrate
SMILESCCCn1c(=O)c(=O)[nH]c2cc(-n3ccnc3)c(C(F)(F)F)cc21.O
InChIInChI=1S/C15H13F3N4O2.H2O/c1-2-4-22-12-6-9(15(16,17)18)11(21-5-3-19-8-21)7-10(12)20-13(23)14(22)24;/h3,5-8H,2,4H2,1H3,(H,20,23);1H2
InChIKeyLFMYNOLXUJSJAA-UHFFFAOYSA-N
XLogP1.48
TPSA104.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-imidazol-1-yl-4-propyl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione;hydrate?
The IUPAC name of 7-imidazol-1-yl-4-propyl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione;hydrate (CID 19101560) is 7-imidazol-1-yl-4-propyl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione;hydrate.
What is the SMILES notation for 7-imidazol-1-yl-4-propyl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione;hydrate?
The canonical SMILES for 7-imidazol-1-yl-4-propyl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione;hydrate is CCCn1c(=O)c(=O)[nH]c2cc(-n3ccnc3)c(C(F)(F)F)cc21.O.
What is the InChIKey of 7-imidazol-1-yl-4-propyl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione;hydrate?
The InChIKey is LFMYNOLXUJSJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O2.H2O/c1-2-4-22-12-6-9(15(16,17)18)11(21-5-3-19-8-21)7-10(12)20-13(23)14(22)24;/h3,5-8H,2,4H2,1H3,(H,20,23);1H2.
What are the key properties of 7-imidazol-1-yl-4-propyl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione;hydrate?
7-imidazol-1-yl-4-propyl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione;hydrate has a molecular weight of 356.30 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imidazol-1-yl-4-propyl-6-(trifluoromethyl)-1H-quinoxaline-2,3-dione;hydrate is sourced from PubChem (CID 19101560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).