About 1-[4-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone
1-[4-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone (PubChem CID 18186383) has the molecular formula C35H36FN3O2
and a molecular weight of 549.69 g/mol. Its IUPAC name is 1-[4-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone.
Molecular Properties
| Compound Name | 1-[4-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone |
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| PubChem CID | 18186383 |
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| Molecular Formula | C35H36FN3O2 |
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| Molecular Weight | 549.69 g/mol |
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| Exact Mass | 549.28 |
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| IUPAC Name | 1-[4-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone |
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| SMILES | CC(=O)N1CCN(c2ccc(CC3c4ccc(OCc5ccccc5)cc4CCN3c3ccc(F)cc3)cc2)CC1 |
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| InChI | InChI=1S/C35H36FN3O2/c1-26(40)37-19-21-38(22-20-37)31-11-7-27(8-12-31)23-35-34-16-15-33(41-25-28-5-3-2-4-6-28)24-29(34)17-18-39(35)32-13-9-30(36)10-14-32/h2-16,24,35H,17-23,25H2,1H3 |
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| InChIKey | ULZNFXJVHJEJDH-UHFFFAOYSA-N |
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| XLogP | 6.42 |
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| TPSA | 36.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 549.69 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone (CID 18186383) is 1-[4-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(CC3c4ccc(OCc5ccccc5)cc4CCN3c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone?
The InChIKey is ULZNFXJVHJEJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN3O2/c1-26(40)37-19-21-38(22-20-37)31-11-7-27(8-12-31)23-35-34-16-15-33(41-25-28-5-3-2-4-6-28)24-29(34)17-18-39(35)32-13-9-30(36)10-14-32/h2-16,24,35H,17-23,25H2,1H3.
What are the key properties of 1-[4-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone has a molecular weight of 549.69 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[2-(4-fluorophenyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 18186383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).