About (4S)-3-[(2S,3R)-2-azido-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
(4S)-3-[(2S,3R)-2-azido-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 86726364) has the molecular formula C24H18F2N4O3
and a molecular weight of 448.43 g/mol. Its IUPAC name is (4S)-3-[(2S,3R)-2-azido-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one.
Molecular Properties
| Compound Name | (4S)-3-[(2S,3R)-2-azido-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one |
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| PubChem CID | 86726364 |
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| Molecular Formula | C24H18F2N4O3 |
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| Molecular Weight | 448.43 g/mol |
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| Exact Mass | 448.13 |
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| IUPAC Name | (4S)-3-[(2S,3R)-2-azido-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one |
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| SMILES | [N-]=[N+]=N[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@H](c1ccc(F)cc1)c1cccc(F)c1 |
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| InChI | InChI=1S/C24H18F2N4O3/c25-18-11-9-16(10-12-18)21(17-7-4-8-19(26)13-17)22(28-29-27)23(31)30-20(14-33-24(30)32)15-5-2-1-3-6-15/h1-13,20-22H,14H2/t20-,21-,22+/m1/s1 |
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| InChIKey | BLBSQYWJUICXCX-VSKRKVRLSA-N |
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| XLogP | 5.50 |
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| TPSA | 95.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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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 | 448.43 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4S)-3-[(2S,3R)-2-azido-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3R)-2-azido-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 86726364) is (4S)-3-[(2S,3R)-2-azido-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3R)-2-azido-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3R)-2-azido-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one is [N-]=[N+]=N[C@H](C(=O)N1C(=O)OC[C@@H]1c1ccccc1)[C@H](c1ccc(F)cc1)c1cccc(F)c1.
What is the InChIKey of (4S)-3-[(2S,3R)-2-azido-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is BLBSQYWJUICXCX-VSKRKVRLSA-N. The full InChI is InChI=1S/C24H18F2N4O3/c25-18-11-9-16(10-12-18)21(17-7-4-8-19(26)13-17)22(28-29-27)23(31)30-20(14-33-24(30)32)15-5-2-1-3-6-15/h1-13,20-22H,14H2/t20-,21-,22+/m1/s1.
What are the key properties of (4S)-3-[(2S,3R)-2-azido-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3R)-2-azido-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 448.43 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3R)-2-azido-3-(3-fluorophenyl)-3-(4-fluorophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 86726364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).