About 1-[3-tert-butyl-5-(cyclopropylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide
1-[3-tert-butyl-5-(cyclopropylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide (PubChem CID 67137292) has the molecular formula C28H37BrFN3O4
and a molecular weight of 578.52 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(cyclopropylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide.
Molecular Properties
| Compound Name | 1-[3-tert-butyl-5-(cyclopropylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide |
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| PubChem CID | 67137292 |
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| Molecular Formula | C28H37BrFN3O4 |
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| Molecular Weight | 578.52 g/mol |
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| Exact Mass | 577.20 |
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| IUPAC Name | 1-[3-tert-butyl-5-(cyclopropylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide |
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| SMILES | Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(NC2CC2)c(OC)c(C(C)(C)C)c1 |
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| InChI | InChI=1S/C28H36FN3O4.BrH/c1-7-35-22-13-17-14-32(27(30)23(17)24(29)26(22)36-8-2)15-21(33)16-11-19(28(3,4)5)25(34-6)20(12-16)31-18-9-10-18;/h11-13,18,30-31H,7-10,14-15H2,1-6H3;1H/b30-27-; |
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| InChIKey | PJHPUDJXUUPCEM-NHUYCKTKSA-N |
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| XLogP | 6.11 |
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| TPSA | 83.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 578.52 |
| LogP ≤ 5 | 6.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-tert-butyl-5-(cyclopropylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?
The IUPAC name of 1-[3-tert-butyl-5-(cyclopropylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide (CID 67137292) is 1-[3-tert-butyl-5-(cyclopropylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-[3-tert-butyl-5-(cyclopropylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?
The canonical SMILES for 1-[3-tert-butyl-5-(cyclopropylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide is Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(NC2CC2)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 1-[3-tert-butyl-5-(cyclopropylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?
The InChIKey is PJHPUDJXUUPCEM-NHUYCKTKSA-N. The full InChI is InChI=1S/C28H36FN3O4.BrH/c1-7-35-22-13-17-14-32(27(30)23(17)24(29)26(22)36-8-2)15-21(33)16-11-19(28(3,4)5)25(34-6)20(12-16)31-18-9-10-18;/h11-13,18,30-31H,7-10,14-15H2,1-6H3;1H/b30-27-;.
What are the key properties of 1-[3-tert-butyl-5-(cyclopropylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide?
1-[3-tert-butyl-5-(cyclopropylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide has a molecular weight of 578.52 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-5-(cyclopropylamino)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;hydrobromide is sourced from PubChem (CID 67137292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).