methyl 8-amino-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate

C15H13F3N4O3 — CID 15379902

IUPACmethyl 8-amino-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
SMILESCCc1c(C(=O)OC)nc2c(=O)[nH]c3cc(C(F)(F)F)c(N)cc3n12
InChIInChI=1S/C15H13F3N4O3/c1-3-9-11(14(24)25-2)21-12-13(23)20-8-4-6(15(16,17)18)7(19)5-10(8)22(9)12/h4-5H,3,19H2,1-2H3,(H,20,23)
InChIKeyIPBBKSDMXWPGOD-UHFFFAOYSA-N
MW354.29 g/mol
LogP2.13
Rot. Bonds2

About methyl 8-amino-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate

methyl 8-amino-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate (PubChem CID 15379902) has the molecular formula C15H13F3N4O3 and a molecular weight of 354.29 g/mol. Its IUPAC name is methyl 8-amino-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-amino-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
PubChem CID15379902
Molecular FormulaC15H13F3N4O3
Molecular Weight354.29 g/mol
Exact Mass354.09
IUPAC Namemethyl 8-amino-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate
SMILESCCc1c(C(=O)OC)nc2c(=O)[nH]c3cc(C(F)(F)F)c(N)cc3n12
InChIInChI=1S/C15H13F3N4O3/c1-3-9-11(14(24)25-2)21-12-13(23)20-8-4-6(15(16,17)18)7(19)5-10(8)22(9)12/h4-5H,3,19H2,1-2H3,(H,20,23)
InChIKeyIPBBKSDMXWPGOD-UHFFFAOYSA-N
XLogP2.13
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-amino-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
The IUPAC name of methyl 8-amino-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate (CID 15379902) is methyl 8-amino-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate.
What is the SMILES notation for methyl 8-amino-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
The canonical SMILES for methyl 8-amino-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate is CCc1c(C(=O)OC)nc2c(=O)[nH]c3cc(C(F)(F)F)c(N)cc3n12.
What is the InChIKey of methyl 8-amino-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
The InChIKey is IPBBKSDMXWPGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O3/c1-3-9-11(14(24)25-2)21-12-13(23)20-8-4-6(15(16,17)18)7(19)5-10(8)22(9)12/h4-5H,3,19H2,1-2H3,(H,20,23).
What are the key properties of methyl 8-amino-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate?
methyl 8-amino-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate has a molecular weight of 354.29 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-amino-1-ethyl-4-oxo-7-(trifluoromethyl)-5H-imidazo[1,2-a]quinoxaline-2-carboxylate is sourced from PubChem (CID 15379902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).