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

C21H21F3N4O2 — CID 59333289

IUPAC1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine
SMILESC#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C21H21F3N4O2/c1-2-15-13-26-20-19(25-9-5-11-30-18-6-3-4-10-29-18)27-16-12-14(21(22,23)24)7-8-17(16)28(15)20/h1,7-8,12-13,18H,3-6,9-11H2,(H,25,27)
InChIKeyGLKCMHXSAGVZOF-UHFFFAOYSA-N
MW418.42 g/mol
LogP4.23
Rot. Bonds6

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

1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine (PubChem CID 59333289) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine.

Molecular Properties

Compound Name1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine
PubChem CID59333289
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine
SMILESC#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12
InChIInChI=1S/C21H21F3N4O2/c1-2-15-13-26-20-19(25-9-5-11-30-18-6-3-4-10-29-18)27-16-12-14(21(22,23)24)7-8-17(16)28(15)20/h1,7-8,12-13,18H,3-6,9-11H2,(H,25,27)
InChIKeyGLKCMHXSAGVZOF-UHFFFAOYSA-N
XLogP4.23
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.23
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-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?
The IUPAC name of 1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine (CID 59333289) is 1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine.
What is the SMILES notation for 1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?
The canonical SMILES for 1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine is C#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12.
What is the InChIKey of 1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?
The InChIKey is GLKCMHXSAGVZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-2-15-13-26-20-19(25-9-5-11-30-18-6-3-4-10-29-18)27-16-12-14(21(22,23)24)7-8-17(16)28(15)20/h1,7-8,12-13,18H,3-6,9-11H2,(H,25,27).
What are the key properties of 1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine?
1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine has a molecular weight of 418.42 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine is sourced from PubChem (CID 59333289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).