ethanol;1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one;5-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1,2-dihydropyrazol-3-one

C50H57F6N11O8 — CID 162023517

About ethanol;1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one;5-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1,2-dihydropyrazol-3-one

ethanol;1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one;5-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1,2-dihydropyrazol-3-one (PubChem CID 162023517) has the molecular formula C50H57F6N11O8 and a molecular weight of 1054.06 g/mol. Its IUPAC name is ethanol;1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one;5-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1,2-dihydropyrazol-3-one.

Molecular Properties

• Compound Name: ethanol;1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one;5-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1,2-dihydropyrazol-3-one
• PubChem CID: 162023517
• Molecular Formula: C50H57F6N11O8
• Molecular Weight: 1054.06 g/mol
• Exact Mass: 1053.43
• IUPAC Name: ethanol;1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one;5-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1,2-dihydropyrazol-3-one
• SMILES: CCO.O=C(C#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12)N1CCOCC1.O=c1cc(-c2cnc3c(NCCCOC4CCCCO4)nc4cc(C(F)(F)F)ccc4n23)[nH][nH]1
• InChI: InChI=1S/C26H28F3N5O4.C22H23F3N6O3.C2H6O/c27-26(28,29)18-5-7-21-20(16-18)32-24(30-9-3-13-38-23-4-1-2-12-37-23)25-31-17-19(34(21)25)6-8-22(35)33-10-14-36-15-11-33;23-22(24,25)13-5-6-16-14(10-13)28-20(26-7-3-9-34-19-4-1-2-8-33-19)21-27-12-17(31(16)21)15-11-18(32)30-29-15;1-2-3/h5,7,16-17,23H,1-4,9-15H2,(H,30,32);5-6,10-12,19H,1-4,7-9H2,(H,26,28)(H2,29,30,32);3H,2H2,1H3
• InChIKey: YVBFYSSUQSUYGN-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 219.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.06
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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 ethanol;1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one;5-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1,2-dihydropyrazol-3-one?

The IUPAC name of ethanol;1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one;5-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1,2-dihydropyrazol-3-one (CID 162023517) is ethanol;1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one;5-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1,2-dihydropyrazol-3-one.

What is the SMILES notation for ethanol;1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one;5-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1,2-dihydropyrazol-3-one?

The canonical SMILES for ethanol;1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one;5-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1,2-dihydropyrazol-3-one is CCO.O=C(C#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12)N1CCOCC1.O=c1cc(-c2cnc3c(NCCCOC4CCCCO4)nc4cc(C(F)(F)F)ccc4n23)[nH][nH]1.

What is the InChIKey of ethanol;1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one;5-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1,2-dihydropyrazol-3-one?

The InChIKey is YVBFYSSUQSUYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4.C22H23F3N6O3.C2H6O/c27-26(28,29)18-5-7-21-20(16-18)32-24(30-9-3-13-38-23-4-1-2-12-37-23)25-31-17-19(34(21)25)6-8-22(35)33-10-14-36-15-11-33;23-22(24,25)13-5-6-16-14(10-13)28-20(26-7-3-9-34-19-4-1-2-8-33-19)21-27-12-17(31(16)21)15-11-18(32)30-29-15;1-2-3/h5,7,16-17,23H,1-4,9-15H2,(H,30,32);5-6,10-12,19H,1-4,7-9H2,(H,26,28)(H2,29,30,32);3H,2H2,1H3.

What are the key properties of ethanol;1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one;5-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1,2-dihydropyrazol-3-one?

ethanol;1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one;5-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1,2-dihydropyrazol-3-one has a molecular weight of 1054.06 g/mol, XLogP of 7.39, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethanol;1-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one;5-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 162023517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).