4-[(2,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxylic acid

C21H17F3N4O4 — CID 171783419

IUPAC4-[(2,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxylic acid
SMILESCOc1ccc(CNc2nc3cc(C(F)(F)F)c(C(=O)O)cc3n3cncc23)c(OC)c1
InChIInChI=1S/C21H17F3N4O4/c1-31-12-4-3-11(18(5-12)32-2)8-26-19-17-9-25-10-28(17)16-6-13(20(29)30)14(21(22,23)24)7-15(16)27-19/h3-7,9-10H,8H2,1-2H3,(H,26,27)(H,29,30)
InChIKeyZALGVSPUVYFLAJ-UHFFFAOYSA-N
MW446.39 g/mol
LogP4.23
Rot. Bonds6

About 4-[(2,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxylic acid

4-[(2,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxylic acid (PubChem CID 171783419) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxylic acid.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxylic acid
PubChem CID171783419
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Name4-[(2,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxylic acid
SMILESCOc1ccc(CNc2nc3cc(C(F)(F)F)c(C(=O)O)cc3n3cncc23)c(OC)c1
InChIInChI=1S/C21H17F3N4O4/c1-31-12-4-3-11(18(5-12)32-2)8-26-19-17-9-25-10-28(17)16-6-13(20(29)30)14(21(22,23)24)7-15(16)27-19/h3-7,9-10H,8H2,1-2H3,(H,26,27)(H,29,30)
InChIKeyZALGVSPUVYFLAJ-UHFFFAOYSA-N
XLogP4.23
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxylic acid?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxylic acid (CID 171783419) is 4-[(2,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxylic acid.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxylic acid?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxylic acid is COc1ccc(CNc2nc3cc(C(F)(F)F)c(C(=O)O)cc3n3cncc23)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxylic acid?
The InChIKey is ZALGVSPUVYFLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c1-31-12-4-3-11(18(5-12)32-2)8-26-19-17-9-25-10-28(17)16-6-13(20(29)30)14(21(22,23)24)7-15(16)27-19/h3-7,9-10H,8H2,1-2H3,(H,26,27)(H,29,30).
What are the key properties of 4-[(2,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxylic acid?
4-[(2,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxylic acid has a molecular weight of 446.39 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)methylamino]-7-(trifluoromethyl)imidazo[1,5-a]quinoxaline-8-carboxylic acid is sourced from PubChem (CID 171783419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).