3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C₄₈H₅₀BBrF₆N₁₀O₆ — CID 158186564

About 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 158186564) has the molecular formula C₄₈H₅₀BBrF₆N₁₀O₆ and a molecular weight of 1067.70 g/mol. Its IUPAC name is 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
• PubChem CID: 158186564
• Molecular Formula: C₄₈H₅₀BBrF₆N₁₀O₆
• Molecular Weight: 1067.70 g/mol
• Exact Mass: 1066.31
• IUPAC Name: 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
• SMILES: OB(O)c1ccc(N2CCOCC2)cc1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccc(N4CCOCC4)cc3)cnc12.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(Br)cnc12
• InChI: InChI=1S/C24H24F3N5O2.C14H12BrF3N4O.C10H14BNO3/c25-24(26,27)17-4-7-20-19(14-17)30-22(28-8-1-11-33)23-29-15-21(32(20)23)16-2-5-18(6-3-16)31-9-12-34-13-10-31;15-11-7-20-13-12(19-4-1-5-23)21-9-6-8(14(16,17)18)2-3-10(9)22(11)13;13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h2-7,14-15,33H,1,8-13H2,(H,28,30);2-3,6-7,23H,1,4-5H2,(H,19,21);1-4,13-14H,5-8H2
• InChIKey: FZFAMIVXSBOIAI-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 190.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1067.70
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

The IUPAC name of 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 158186564) is 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

What is the SMILES notation for 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

The canonical SMILES for 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is OB(O)c1ccc(N2CCOCC2)cc1.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3ccc(N4CCOCC4)cc3)cnc12.OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(Br)cnc12.

What is the InChIKey of 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

The InChIKey is FZFAMIVXSBOIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O2.C14H12BrF3N4O.C10H14BNO3/c25-24(26,27)17-4-7-20-19(14-17)30-22(28-8-1-11-33)23-29-15-21(32(20)23)16-2-5-18(6-3-16)31-9-12-34-13-10-31;15-11-7-20-13-12(19-4-1-5-23)21-9-6-8(14(16,17)18)2-3-10(9)22(11)13;13-11(14)9-1-3-10(4-2-9)12-5-7-15-8-6-12/h2-7,14-15,33H,1,8-13H2,(H,28,30);2-3,6-7,23H,1,4-5H2,(H,19,21);1-4,13-14H,5-8H2.

What are the key properties of 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?

3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 1067.70 g/mol, XLogP of 6.86, 12 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;(4-morpholin-4-ylphenyl)boronic acid;3-[[1-(4-morpholin-4-ylphenyl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 158186564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158186564 — identifiers, structure, computed properties (public domain)

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