About 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxamide
5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxamide (PubChem CID 162677350) has the molecular formula C35H35FN4O5
and a molecular weight of 610.69 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxamide.
Molecular Properties
| Compound Name | 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxamide |
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| PubChem CID | 162677350 |
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| Molecular Formula | C35H35FN4O5 |
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| Molecular Weight | 610.69 g/mol |
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| Exact Mass | 610.26 |
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| IUPAC Name | 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxamide |
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| SMILES | COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(F)cc5)on4)cc3)ccnc2cc1OCCCN1CCC(C)CC1 |
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| InChI | InChI=1S/C35H35FN4O5/c1-23-13-17-40(18-14-23)16-3-19-43-34-21-29-28(20-33(34)42-2)31(12-15-37-29)44-27-10-8-26(9-11-27)38-35(41)30-22-32(45-39-30)24-4-6-25(36)7-5-24/h4-12,15,20-23H,3,13-14,16-19H2,1-2H3,(H,38,41) |
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| InChIKey | BCRAPFWEGGENQY-UHFFFAOYSA-N |
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| XLogP | 7.58 |
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| TPSA | 98.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 610.69 |
| LogP ≤ 5 | 7.58 |
| H-Bond Donors ≤ 5 | 1 |
| 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 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxamide (CID 162677350) is 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(F)cc5)on4)cc3)ccnc2cc1OCCCN1CCC(C)CC1.
What is the InChIKey of 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is BCRAPFWEGGENQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O5/c1-23-13-17-40(18-14-23)16-3-19-43-34-21-29-28(20-33(34)42-2)31(12-15-37-29)44-27-10-8-26(9-11-27)38-35(41)30-22-32(45-39-30)24-4-6-25(36)7-5-24/h4-12,15,20-23H,3,13-14,16-19H2,1-2H3,(H,38,41).
What are the key properties of 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxamide?
5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 610.69 g/mol, XLogP of 7.58, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-N-[4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 162677350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).