About [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 58428000) has the molecular formula C22H28BrFN2O7
and a molecular weight of 531.38 g/mol. Its IUPAC name is [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-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-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate |
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| PubChem CID | 58428000 |
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| Molecular Formula | C22H28BrFN2O7 |
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| Molecular Weight | 531.38 g/mol |
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| Exact Mass | 530.11 |
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| IUPAC Name | [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-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(OCCOC)C12CCN(OC)CC2 |
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| InChI | InChI=1S/C22H28BrFN2O7/c1-5-31-21(28)33-19-18(15-13-16(23)17(24)12-14(15)2)20(27)26(32-11-10-29-3)22(19)6-8-25(30-4)9-7-22/h12-13H,5-11H2,1-4H3 |
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| InChIKey | NMJNLJSCNNOOAR-UHFFFAOYSA-N |
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| XLogP | 3.60 |
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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 | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.38 |
| LogP ≤ 5 | 3.60 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethoxy)-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-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 58428000) is [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-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-(2-methoxyethoxy)-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-(2-methoxyethoxy)-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(OCCOC)C12CCN(OC)CC2.
What is the InChIKey of [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is NMJNLJSCNNOOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrFN2O7/c1-5-31-21(28)33-19-18(15-13-16(23)17(24)12-14(15)2)20(27)26(32-11-10-29-3)22(19)6-8-25(30-4)9-7-22/h12-13H,5-11H2,1-4H3.
What are the key properties of [3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(5-bromo-4-fluoro-2-methylphenyl)-8-methoxy-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 531.38 g/mol, XLogP of 3.60, 8 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-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 58428000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).