About [4-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]-2-fluorophenyl]boronic acid
[4-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]-2-fluorophenyl]boronic acid (PubChem CID 164620130) has the molecular formula C26H23BF2N2O7
and a molecular weight of 524.29 g/mol. Its IUPAC name is [4-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]-2-fluorophenyl]boronic acid.
Molecular Properties
| Compound Name | [4-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]-2-fluorophenyl]boronic acid |
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| PubChem CID | 164620130 |
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| Molecular Formula | C26H23BF2N2O7 |
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| Molecular Weight | 524.29 g/mol |
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| Exact Mass | 524.16 |
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| IUPAC Name | [4-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]-2-fluorophenyl]boronic acid |
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| SMILES | CC(=O)NCC1CN(c2ccc(-c3ccc(COC(=O)c4ccc(B(O)O)c(F)c4)cc3)c(F)c2)C(=O)O1 |
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| InChI | InChI=1S/C26H23BF2N2O7/c1-15(32)30-12-20-13-31(26(34)38-20)19-7-8-21(23(28)11-19)17-4-2-16(3-5-17)14-37-25(33)18-6-9-22(27(35)36)24(29)10-18/h2-11,20,35-36H,12-14H2,1H3,(H,30,32) |
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| InChIKey | QALLXKAVUDOXLT-UHFFFAOYSA-N |
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| XLogP | 2.13 |
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| TPSA | 125.40 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.29 |
| LogP ≤ 5 | 2.13 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]-2-fluorophenyl]boronic acid?
The IUPAC name of [4-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]-2-fluorophenyl]boronic acid (CID 164620130) is [4-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]-2-fluorophenyl]boronic acid.
What is the SMILES notation for [4-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]-2-fluorophenyl]boronic acid?
The canonical SMILES for [4-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]-2-fluorophenyl]boronic acid is CC(=O)NCC1CN(c2ccc(-c3ccc(COC(=O)c4ccc(B(O)O)c(F)c4)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of [4-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]-2-fluorophenyl]boronic acid?
The InChIKey is QALLXKAVUDOXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BF2N2O7/c1-15(32)30-12-20-13-31(26(34)38-20)19-7-8-21(23(28)11-19)17-4-2-16(3-5-17)14-37-25(33)18-6-9-22(27(35)36)24(29)10-18/h2-11,20,35-36H,12-14H2,1H3,(H,30,32).
What are the key properties of [4-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]-2-fluorophenyl]boronic acid?
[4-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]-2-fluorophenyl]boronic acid has a molecular weight of 524.29 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methoxycarbonyl]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 164620130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).