About (3R)-3-[7-[[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
(3R)-3-[7-[[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 121314469) has the molecular formula C24H27FN4O4
and a molecular weight of 454.50 g/mol. Its IUPAC name is (3R)-3-[7-[[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
Molecular Properties
| Compound Name | (3R)-3-[7-[[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione |
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| PubChem CID | 121314469 |
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| Molecular Formula | C24H27FN4O4 |
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| Molecular Weight | 454.50 g/mol |
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| Exact Mass | 454.20 |
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| IUPAC Name | (3R)-3-[7-[[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione |
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| SMILES | CN(C)CCOc1ccc(F)c(CNc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)c1 |
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| InChI | InChI=1S/C24H27FN4O4/c1-28(2)10-11-33-16-6-7-19(25)15(12-16)13-26-20-5-3-4-17-18(20)14-29(24(17)32)21-8-9-22(30)27-23(21)31/h3-7,12,21,26H,8-11,13-14H2,1-2H3,(H,27,30,31)/t21-/m1/s1 |
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| InChIKey | LYJMKRKOCDDJMI-OAQYLSRUSA-N |
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| XLogP | 2.14 |
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| TPSA | 90.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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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 | 454.50 |
| LogP ≤ 5 | 2.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3R)-3-[7-[[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-[7-[[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 121314469) is (3R)-3-[7-[[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-[7-[[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-[7-[[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(C)CCOc1ccc(F)c(CNc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)c1.
What is the InChIKey of (3R)-3-[7-[[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is LYJMKRKOCDDJMI-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-28(2)10-11-33-16-6-7-19(25)15(12-16)13-26-20-5-3-4-17-18(20)14-29(24(17)32)21-8-9-22(30)27-23(21)31/h3-7,12,21,26H,8-11,13-14H2,1-2H3,(H,27,30,31)/t21-/m1/s1.
What are the key properties of (3R)-3-[7-[[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3R)-3-[7-[[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 454.50 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[7-[[5-[2-(dimethylamino)ethoxy]-2-fluorophenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 121314469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).