1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine

C21H20ClF3N4O2 — CID 59333290

IUPAC1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine
SMILESFC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(C#CCl)n12
InChIInChI=1S/C21H20ClF3N4O2/c22-8-7-15-13-27-20-19(26-9-3-11-31-18-4-1-2-10-30-18)28-16-12-14(21(23,24)25)5-6-17(16)29(15)20/h5-6,12-13,18H,1-4,9-11H2,(H,26,28)
InChIKeyQGDJDKJBMVUPKK-UHFFFAOYSA-N
MW452.86 g/mol
LogP4.79
Rot. Bonds6

About 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine

1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine (PubChem CID 59333290) has the molecular formula C21H20ClF3N4O2 and a molecular weight of 452.86 g/mol. Its IUPAC name is 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine.

Molecular Properties

Compound Name1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine
PubChem CID59333290
Molecular FormulaC21H20ClF3N4O2
Molecular Weight452.86 g/mol
Exact Mass452.12
IUPAC Name1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine
SMILESFC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(C#CCl)n12
InChIInChI=1S/C21H20ClF3N4O2/c22-8-7-15-13-27-20-19(26-9-3-11-31-18-4-1-2-10-30-18)28-16-12-14(21(23,24)25)5-6-17(16)29(15)20/h5-6,12-13,18H,1-4,9-11H2,(H,26,28)
InChIKeyQGDJDKJBMVUPKK-UHFFFAOYSA-N
XLogP4.79
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?
The IUPAC name of 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine (CID 59333290) is 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine.
What is the SMILES notation for 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?
The canonical SMILES for 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine is FC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(C#CCl)n12.
What is the InChIKey of 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?
The InChIKey is QGDJDKJBMVUPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2/c22-8-7-15-13-27-20-19(26-9-3-11-31-18-4-1-2-10-30-18)28-16-12-14(21(23,24)25)5-6-17(16)29(15)20/h5-6,12-13,18H,1-4,9-11H2,(H,26,28).
What are the key properties of 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?
1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine has a molecular weight of 452.86 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine is sourced from PubChem (CID 59333290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).