About 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (PubChem CID 19437835) has the molecular formula C36H43FN4O4
and a molecular weight of 614.76 g/mol. Its IUPAC name is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.
Molecular Properties
| Compound Name | 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one |
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| PubChem CID | 19437835 |
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| Molecular Formula | C36H43FN4O4 |
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| Molecular Weight | 614.76 g/mol |
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| Exact Mass | 614.33 |
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| IUPAC Name | 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one |
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| SMILES | COc1ccccc1N1CCN(CCCCc2ccc3c(c2)oc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1 |
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| InChI | InChI=1S/C36H43FN4O4/c1-44-33-8-3-2-7-31(33)40-23-20-38(21-24-40)17-5-4-6-27-9-14-32-34(26-27)45-36(43)41(32)25-22-39-18-15-29(16-19-39)35(42)28-10-12-30(37)13-11-28/h2-3,7-14,26,29H,4-6,15-25H2,1H3 |
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| InChIKey | SMKCWLRQAIMCBO-UHFFFAOYSA-N |
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| XLogP | 5.48 |
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| TPSA | 71.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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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 | 614.76 |
| LogP ≤ 5 | 5.48 |
| 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 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (CID 19437835) is 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is COc1ccccc1N1CCN(CCCCc2ccc3c(c2)oc(=O)n3CCN2CCC(C(=O)c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The InChIKey is SMKCWLRQAIMCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN4O4/c1-44-33-8-3-2-7-31(33)40-23-20-38(21-24-40)17-5-4-6-27-9-14-32-34(26-27)45-36(43)41(32)25-22-39-18-15-29(16-19-39)35(42)28-10-12-30(37)13-11-28/h2-3,7-14,26,29H,4-6,15-25H2,1H3.
What are the key properties of 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one has a molecular weight of 614.76 g/mol, XLogP of 5.48, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 19437835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).