About 1-[3-tert-butyl-4-methoxy-5-(2-morpholin-4-ylethylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
1-[3-tert-butyl-4-methoxy-5-(2-morpholin-4-ylethylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (PubChem CID 67138832) has the molecular formula C31H43FN4O5
and a molecular weight of 570.71 g/mol. Its IUPAC name is 1-[3-tert-butyl-4-methoxy-5-(2-morpholin-4-ylethylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.
Molecular Properties
| Compound Name | 1-[3-tert-butyl-4-methoxy-5-(2-morpholin-4-ylethylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone |
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| PubChem CID | 67138832 |
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| Molecular Formula | C31H43FN4O5 |
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| Molecular Weight | 570.71 g/mol |
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| Exact Mass | 570.32 |
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| IUPAC Name | 1-[3-tert-butyl-4-methoxy-5-(2-morpholin-4-ylethylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone |
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| SMILES | [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(NCCN2CCOCC2)c(OC)c(C(C)(C)C)c1 |
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| InChI | InChI=1S/C31H43FN4O5/c1-7-40-25-17-21-18-36(30(33)26(21)27(32)29(25)41-8-2)19-24(37)20-15-22(31(3,4)5)28(38-6)23(16-20)34-9-10-35-11-13-39-14-12-35/h15-17,33-34H,7-14,18-19H2,1-6H3/b33-30- |
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| InChIKey | CODFFMVQMJBRJY-MEIHLTSWSA-N |
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| XLogP | 4.70 |
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| TPSA | 96.35 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 570.71 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze 1-[3-tert-butyl-4-methoxy-5-(2-morpholin-4-ylethylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[3-tert-butyl-4-methoxy-5-(2-morpholin-4-ylethylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The IUPAC name of 1-[3-tert-butyl-4-methoxy-5-(2-morpholin-4-ylethylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (CID 67138832) is 1-[3-tert-butyl-4-methoxy-5-(2-morpholin-4-ylethylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.
What is the SMILES notation for 1-[3-tert-butyl-4-methoxy-5-(2-morpholin-4-ylethylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The canonical SMILES for 1-[3-tert-butyl-4-methoxy-5-(2-morpholin-4-ylethylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(NCCN2CCOCC2)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 1-[3-tert-butyl-4-methoxy-5-(2-morpholin-4-ylethylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
The InChIKey is CODFFMVQMJBRJY-MEIHLTSWSA-N. The full InChI is InChI=1S/C31H43FN4O5/c1-7-40-25-17-21-18-36(30(33)26(21)27(32)29(25)41-8-2)19-24(37)20-15-22(31(3,4)5)28(38-6)23(16-20)34-9-10-35-11-13-39-14-12-35/h15-17,33-34H,7-14,18-19H2,1-6H3/b33-30-.
What are the key properties of 1-[3-tert-butyl-4-methoxy-5-(2-morpholin-4-ylethylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?
1-[3-tert-butyl-4-methoxy-5-(2-morpholin-4-ylethylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone has a molecular weight of 570.71 g/mol, XLogP of 4.70, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-4-methoxy-5-(2-morpholin-4-ylethylamino)phenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is sourced from PubChem (CID 67138832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).