About 3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 121314473) has the molecular formula C27H32FN5O4
and a molecular weight of 509.58 g/mol. Its IUPAC name is 3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
Molecular Properties
| Compound Name | 3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione |
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| PubChem CID | 121314473 |
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| Molecular Formula | C27H32FN5O4 |
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| Molecular Weight | 509.58 g/mol |
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| Exact Mass | 509.24 |
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| IUPAC Name | 3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione |
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| SMILES | CN1CCN(CCOc2ccc(F)c(CNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c2)CC1 |
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| InChI | InChI=1S/C27H32FN5O4/c1-31-9-11-32(12-10-31)13-14-37-19-5-6-22(28)18(15-19)16-29-23-4-2-3-20-21(23)17-33(27(20)36)24-7-8-25(34)30-26(24)35/h2-6,15,24,29H,7-14,16-17H2,1H3,(H,30,34,35) |
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| InChIKey | YSJHGZBMQIXXQB-UHFFFAOYSA-N |
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| XLogP | 1.83 |
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| TPSA | 94.22 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.58 |
| LogP ≤ 5 | 1.83 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 121314473) is 3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN1CCN(CCOc2ccc(F)c(CNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c2)CC1.
What is the InChIKey of 3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YSJHGZBMQIXXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4/c1-31-9-11-32(12-10-31)13-14-37-19-5-6-22(28)18(15-19)16-29-23-4-2-3-20-21(23)17-33(27(20)36)24-7-8-25(34)30-26(24)35/h2-6,15,24,29H,7-14,16-17H2,1H3,(H,30,34,35).
What are the key properties of 3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 509.58 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[2-fluoro-5-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 121314473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).