About 3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol
3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol (PubChem CID 59333342) has the molecular formula C22H23F3N4O3
and a molecular weight of 448.45 g/mol. Its IUPAC name is 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 | 3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol |
|---|
| PubChem CID | 59333342 |
|---|
| Molecular Formula | C22H23F3N4O3 |
|---|
| Molecular Weight | 448.45 g/mol |
|---|
| Exact Mass | 448.17 |
|---|
| IUPAC Name | 3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol |
|---|
| SMILES | OCC#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12 |
|---|
| InChI | InChI=1S/C22H23F3N4O3/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/h7-8,13-14,19,30H,1-2,4,6,9-12H2,(H,26,28) |
|---|
| InChIKey | IEKUITNHIZITDW-UHFFFAOYSA-N |
|---|
| XLogP | 3.59 |
|---|
| TPSA | 80.91 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 448.45 |
| LogP ≤ 5 | 3.59 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze 3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 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 3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol (CID 59333342) is 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 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 3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol is OCC#Cc1cnc2c(NCCCOC3CCCCO3)nc3cc(C(F)(F)F)ccc3n12.
What is the InChIKey of 3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol?
The InChIKey is IEKUITNHIZITDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O3/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/h7-8,13-14,19,30H,1-2,4,6,9-12H2,(H,26,28).
What are the key properties of 3-[4-[3-(oxan-2-yloxy)propylamino]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-1-yl]prop-2-yn-1-ol?
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 448.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 59333342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).