About (5R)-3-[3-fluoro-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
(5R)-3-[3-fluoro-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 25105381) has the molecular formula C23H24FN7O4
and a molecular weight of 481.49 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
Molecular Properties
| Compound Name | (5R)-3-[3-fluoro-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one |
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| PubChem CID | 25105381 |
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| Molecular Formula | C23H24FN7O4 |
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| Molecular Weight | 481.49 g/mol |
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| Exact Mass | 481.19 |
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| IUPAC Name | (5R)-3-[3-fluoro-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one |
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| SMILES | O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(F)c1 |
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| InChI | InChI=1S/C23H24FN7O4/c24-21-13-18(30-16-20(35-23(30)32)15-29-7-6-25-26-29)4-5-22(21)28-10-8-27(9-11-28)14-17-2-1-3-19(12-17)31(33)34/h1-7,12-13,20H,8-11,14-16H2/t20-/m0/s1 |
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| InChIKey | HMMXPEIFZKZZOG-FQEVSTJZSA-N |
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| XLogP | 2.67 |
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| TPSA | 109.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 481.49 |
| LogP ≤ 5 | 2.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5R)-3-[3-fluoro-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3-fluoro-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 25105381) is (5R)-3-[3-fluoro-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[3-fluoro-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3-fluoro-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(F)c1.
What is the InChIKey of (5R)-3-[3-fluoro-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is HMMXPEIFZKZZOG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24FN7O4/c24-21-13-18(30-16-20(35-23(30)32)15-29-7-6-25-26-29)4-5-22(21)28-10-8-27(9-11-28)14-17-2-1-3-19(12-17)31(33)34/h1-7,12-13,20H,8-11,14-16H2/t20-/m0/s1.
What are the key properties of (5R)-3-[3-fluoro-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-[3-fluoro-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 481.49 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-fluoro-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 25105381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).