About [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 58428197) has the molecular formula C21H26BrFN2O7
and a molecular weight of 517.35 g/mol. Its IUPAC name is [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.
Molecular Properties
| Compound Name | [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate |
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| PubChem CID | 58428197 |
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| Molecular Formula | C21H26BrFN2O7 |
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| Molecular Weight | 517.35 g/mol |
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| Exact Mass | 516.09 |
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| IUPAC Name | [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate |
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| SMILES | CCOC(=O)OC1=C(c2cc(Br)c(F)cc2C)C(=O)N(OCOC)C12CCN(OC)CC2 |
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| InChI | InChI=1S/C21H26BrFN2O7/c1-5-30-20(27)32-18-17(14-11-15(22)16(23)10-13(14)2)19(26)25(31-12-28-3)21(18)6-8-24(29-4)9-7-21/h10-11H,5-9,12H2,1-4H3 |
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| InChIKey | IJSLQXKXFGJKAU-UHFFFAOYSA-N |
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| XLogP | 3.55 |
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| TPSA | 86.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.35 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 58428197) is [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2cc(Br)c(F)cc2C)C(=O)N(OCOC)C12CCN(OC)CC2.
What is the InChIKey of [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is IJSLQXKXFGJKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrFN2O7/c1-5-30-20(27)32-18-17(14-11-15(22)16(23)10-13(14)2)19(26)25(31-12-28-3)21(18)6-8-24(29-4)9-7-21/h10-11H,5-9,12H2,1-4H3.
What are the key properties of [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 517.35 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(methoxymethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 58428197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).