About 2-(5-ethoxy-4-fluoro-3-imino-6-propoxy-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-piperazin-1-ylphenyl]ethanone
2-(5-ethoxy-4-fluoro-3-imino-6-propoxy-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-piperazin-1-ylphenyl]ethanone (PubChem CID 143535351) has the molecular formula C31H43FN4O4
and a molecular weight of 554.71 g/mol. Its IUPAC name is 2-(5-ethoxy-4-fluoro-3-imino-6-propoxy-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-piperazin-1-ylphenyl]ethanone.
Molecular Properties
| Compound Name | 2-(5-ethoxy-4-fluoro-3-imino-6-propoxy-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-piperazin-1-ylphenyl]ethanone |
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| PubChem CID | 143535351 |
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| Molecular Formula | C31H43FN4O4 |
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| Molecular Weight | 554.71 g/mol |
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| Exact Mass | 554.33 |
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| IUPAC Name | 2-(5-ethoxy-4-fluoro-3-imino-6-propoxy-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-piperazin-1-ylphenyl]ethanone |
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| SMILES | [H]/N=C1/c2c(cc(OCCC)c(OCC)c2F)CN1CC(=O)c1cc(N2CCNCC2)c(OC)c(C(C)(C)CC)c1 |
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| InChI | InChI=1S/C31H43FN4O4/c1-7-14-40-25-17-21-18-36(30(33)26(21)27(32)29(25)39-9-3)19-24(37)20-15-22(31(4,5)8-2)28(38-6)23(16-20)35-12-10-34-11-13-35/h15-17,33-34H,7-14,18-19H2,1-6H3/b33-30- |
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| InChIKey | VBLGNJDQGYALOW-MEIHLTSWSA-N |
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| XLogP | 5.14 |
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| TPSA | 87.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 554.71 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze 2-(5-ethoxy-4-fluoro-3-imino-6-propoxy-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-piperazin-1-ylphenyl]ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-(5-ethoxy-4-fluoro-3-imino-6-propoxy-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-piperazin-1-ylphenyl]ethanone?
The IUPAC name of 2-(5-ethoxy-4-fluoro-3-imino-6-propoxy-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-piperazin-1-ylphenyl]ethanone (CID 143535351) is 2-(5-ethoxy-4-fluoro-3-imino-6-propoxy-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-piperazin-1-ylphenyl]ethanone.
What is the SMILES notation for 2-(5-ethoxy-4-fluoro-3-imino-6-propoxy-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-piperazin-1-ylphenyl]ethanone?
The canonical SMILES for 2-(5-ethoxy-4-fluoro-3-imino-6-propoxy-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-piperazin-1-ylphenyl]ethanone is [H]/N=C1/c2c(cc(OCCC)c(OCC)c2F)CN1CC(=O)c1cc(N2CCNCC2)c(OC)c(C(C)(C)CC)c1.
What is the InChIKey of 2-(5-ethoxy-4-fluoro-3-imino-6-propoxy-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-piperazin-1-ylphenyl]ethanone?
The InChIKey is VBLGNJDQGYALOW-MEIHLTSWSA-N. The full InChI is InChI=1S/C31H43FN4O4/c1-7-14-40-25-17-21-18-36(30(33)26(21)27(32)29(25)39-9-3)19-24(37)20-15-22(31(4,5)8-2)28(38-6)23(16-20)35-12-10-34-11-13-35/h15-17,33-34H,7-14,18-19H2,1-6H3/b33-30-.
What are the key properties of 2-(5-ethoxy-4-fluoro-3-imino-6-propoxy-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-piperazin-1-ylphenyl]ethanone?
2-(5-ethoxy-4-fluoro-3-imino-6-propoxy-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-piperazin-1-ylphenyl]ethanone has a molecular weight of 554.71 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethoxy-4-fluoro-3-imino-6-propoxy-1H-isoindol-2-yl)-1-[4-methoxy-3-(2-methylbutan-2-yl)-5-piperazin-1-ylphenyl]ethanone is sourced from PubChem (CID 143535351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).