About 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propan-2-ol
2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propan-2-ol (PubChem CID 25157599) has the molecular formula C28H32F2N2O
and a molecular weight of 450.57 g/mol. Its IUPAC name is 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propan-2-ol.
Molecular Properties
| Compound Name | 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propan-2-ol |
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| PubChem CID | 25157599 |
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| Molecular Formula | C28H32F2N2O |
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| Molecular Weight | 450.57 g/mol |
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| Exact Mass | 450.25 |
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| IUPAC Name | 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propan-2-ol |
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| SMILES | CC(C)(O)c1ccc(CNCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)cc1 |
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| InChI | InChI=1S/C28H32F2N2O/c1-28(2,33)24-8-3-21(4-9-24)18-31-13-14-32-19-22-7-12-26(30)16-23(22)17-27(32)15-20-5-10-25(29)11-6-20/h3-12,16,27,31,33H,13-15,17-19H2,1-2H3 |
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| InChIKey | KKFHJKMDBMTQHZ-UHFFFAOYSA-N |
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| XLogP | 4.95 |
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| TPSA | 35.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 450.57 |
| LogP ≤ 5 | 4.95 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propan-2-ol (CID 25157599) is 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propan-2-ol is CC(C)(O)c1ccc(CNCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propan-2-ol?
The InChIKey is KKFHJKMDBMTQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N2O/c1-28(2,33)24-8-3-21(4-9-24)18-31-13-14-32-19-22-7-12-26(30)16-23(22)17-27(32)15-20-5-10-25(29)11-6-20/h3-12,16,27,31,33H,13-15,17-19H2,1-2H3.
What are the key properties of 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propan-2-ol?
2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propan-2-ol has a molecular weight of 450.57 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]propan-2-ol is sourced from PubChem (CID 25157599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).