1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol

C43H43ClF6N8O5 — CID 159031387

About 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol

1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol (PubChem CID 159031387) has the molecular formula C43H43ClF6N8O5 and a molecular weight of 901.31 g/mol. Its IUPAC name is 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol.

Molecular Properties

• Compound Name: 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol
• PubChem CID: 159031387
• Molecular Formula: C43H43ClF6N8O5
• Molecular Weight: 901.31 g/mol
• Exact Mass: 900.29
• IUPAC Name: 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol
• SMILES: FC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(C#CCl)n12.OCC#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12
• InChI: InChI=1S/C22H23F3N4O3.C21H20ClF3N4O2/c23-22(24,25)15-7-8-18-17(13-15)28-20(21-27-14-16(29(18)21)5-3-10-30)26-9-4-12-32-19-6-1-2-11-31-19;22-8-7-15-13-27-20-19(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/h7-8,13-14,19,30H,1-2,4,6,9-12H2,(H,26,28);5-6,12-13,18H,1-4,9-11H2,(H,26,28)
• InChIKey: JUXUUYQFLYNCNQ-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 141.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.31
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

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;3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol?

The IUPAC name of 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol (CID 159031387) is 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol.

What is the SMILES notation for 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol?

The canonical SMILES for 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol is FC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(C#CCl)n12.OCC#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12.

What is the InChIKey of 1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol?

The InChIKey is JUXUUYQFLYNCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3.C21H20ClF3N4O2/c23-22(24,25)15-7-8-18-17(13-15)28-20(21-27-14-16(29(18)21)5-3-10-30)26-9-4-12-32-19-6-1-2-11-31-19;22-8-7-15-13-27-20-19(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/h7-8,13-14,19,30H,1-2,4,6,9-12H2,(H,26,28);5-6,12-13,18H,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;3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol?

1-(2-chloroethynyl)-N-[3-(oxan-2-yloxy)propyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-amine;3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol has a molecular weight of 901.31 g/mol, XLogP of 8.38, 12 rotatable bonds, 3 hydrogen bond donors, and 13 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;3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol is sourced from PubChem (CID 159031387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).