About 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
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 (PubChem CID 59333330) has the molecular formula C26H28F3N5O4
and a molecular weight of 531.54 g/mol. Its IUPAC name is 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.
Molecular Properties
| Compound Name | 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 |
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| PubChem CID | 59333330 |
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| Molecular Formula | C26H28F3N5O4 |
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| Molecular Weight | 531.54 g/mol |
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| Exact Mass | 531.21 |
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| IUPAC Name | 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 |
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| SMILES | O=C(C#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12)N1CCOCC1 |
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| InChI | InChI=1S/C26H28F3N5O4/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/h5,7,16-17,23H,1-4,9-15H2,(H,30,32) |
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| InChIKey | PFSGDSCWOFYHBI-UHFFFAOYSA-N |
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| XLogP | 3.46 |
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| TPSA | 90.22 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.54 |
| LogP ≤ 5 | 3.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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-morpholin-4-yl-3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-one?
The IUPAC name of 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 (CID 59333330) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12)N1CCOCC1.
What is the InChIKey of 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?
The InChIKey is PFSGDSCWOFYHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4/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/h5,7,16-17,23H,1-4,9-15H2,(H,30,32).
What are the key properties of 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?
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 has a molecular weight of 531.54 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59333330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).