1-bromo-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;prop-2-yn-1-ol

C44H47BrF6N8O6 — CID 160988757

About 1-bromo-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;prop-2-yn-1-ol

1-bromo-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;prop-2-yn-1-ol (PubChem CID 160988757) has the molecular formula C44H47BrF6N8O6 and a molecular weight of 977.80 g/mol. Its IUPAC name is 1-bromo-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;prop-2-yn-1-ol.

Molecular Properties

• Compound Name: 1-bromo-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;prop-2-yn-1-ol
• PubChem CID: 160988757
• Molecular Formula: C44H47BrF6N8O6
• Molecular Weight: 977.80 g/mol
• Exact Mass: 976.27
• IUPAC Name: 1-bromo-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;prop-2-yn-1-ol
• SMILES: C#CCO.FC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(Br)n12.OCC#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12
• InChI: InChI=1S/C22H23F3N4O3.C19H20BrF3N4O2.C3H4O/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;20-15-11-25-18-17(24-7-3-9-29-16-4-1-2-8-28-16)26-13-10-12(19(21,22)23)5-6-14(13)27(15)18;1-2-3-4/h7-8,13-14,19,30H,1-2,4,6,9-12H2,(H,26,28);5-6,10-11,16H,1-4,7-9H2,(H,24,26);1,4H,3H2
• InChIKey: TUIMAEQHAKTMBE-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 161.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.80
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-bromo-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;prop-2-yn-1-ol?

The IUPAC name of 1-bromo-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;prop-2-yn-1-ol (CID 160988757) is 1-bromo-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;prop-2-yn-1-ol.

What is the SMILES notation for 1-bromo-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;prop-2-yn-1-ol?

The canonical SMILES for 1-bromo-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;prop-2-yn-1-ol is C#CCO.FC(F)(F)c1ccc2c(c1)nc(NCCCOC1CCCCO1)c1ncc(Br)n12.OCC#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12.

What is the InChIKey of 1-bromo-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;prop-2-yn-1-ol?

The InChIKey is TUIMAEQHAKTMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3.C19H20BrF3N4O2.C3H4O/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;20-15-11-25-18-17(24-7-3-9-29-16-4-1-2-8-28-16)26-13-10-12(19(21,22)23)5-6-14(13)27(15)18;1-2-3-4/h7-8,13-14,19,30H,1-2,4,6,9-12H2,(H,26,28);5-6,10-11,16H,1-4,7-9H2,(H,24,26);1,4H,3H2.

What are the key properties of 1-bromo-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;prop-2-yn-1-ol?

1-bromo-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;prop-2-yn-1-ol has a molecular weight of 977.80 g/mol, XLogP of 8.21, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-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;prop-2-yn-1-ol is sourced from PubChem (CID 160988757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).