About 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine
4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine (PubChem CID 59392728) has the molecular formula C33H36F2N4O4
and a molecular weight of 590.67 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine.
Molecular Properties
| Compound Name | 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine |
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| PubChem CID | 59392728 |
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| Molecular Formula | C33H36F2N4O4 |
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| Molecular Weight | 590.67 g/mol |
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| Exact Mass | 590.27 |
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| IUPAC Name | 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine |
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| SMILES | COc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3n2)ccc1OCCCN1CCOCC1 |
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| InChI | InChI=1S/C33H36F2N4O4/c1-40-32-20-23(6-7-31(32)43-13-3-8-38-9-14-41-15-10-38)30-21-36-29-5-2-4-25(33(29)37-30)24-18-27(34)26(28(35)19-24)22-39-11-16-42-17-12-39/h2,4-7,18-21H,3,8-17,22H2,1H3 |
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| InChIKey | XGWVXKGXBUYTKG-UHFFFAOYSA-N |
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| XLogP | 5.18 |
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| TPSA | 69.18 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.67 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine?
The IUPAC name of 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine (CID 59392728) is 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine?
The canonical SMILES for 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine is COc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3n2)ccc1OCCCN1CCOCC1.
What is the InChIKey of 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine?
The InChIKey is XGWVXKGXBUYTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N4O4/c1-40-32-20-23(6-7-31(32)43-13-3-8-38-9-14-41-15-10-38)30-21-36-29-5-2-4-25(33(29)37-30)24-18-27(34)26(28(35)19-24)22-39-11-16-42-17-12-39/h2,4-7,18-21H,3,8-17,22H2,1H3.
What are the key properties of 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine?
4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine has a molecular weight of 590.67 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-[3-[3-methoxy-4-(3-morpholin-4-ylpropoxy)phenyl]quinoxalin-5-yl]phenyl]methyl]morpholine is sourced from PubChem (CID 59392728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).