About (4S)-3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-4-methoxy-1,3-oxazolidin-2-one
(4S)-3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-4-methoxy-1,3-oxazolidin-2-one (PubChem CID 166166671) has the molecular formula C25H24ClFN4O4
and a molecular weight of 498.94 g/mol. Its IUPAC name is (4S)-3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-4-methoxy-1,3-oxazolidin-2-one.
Molecular Properties
| Compound Name | (4S)-3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-4-methoxy-1,3-oxazolidin-2-one |
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| PubChem CID | 166166671 |
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| Molecular Formula | C25H24ClFN4O4 |
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| Molecular Weight | 498.94 g/mol |
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| Exact Mass | 498.15 |
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| IUPAC Name | (4S)-3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-4-methoxy-1,3-oxazolidin-2-one |
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| SMILES | CO[C@H]1COC(=O)N1c1ccc(-c2cc(F)cc(-c3ccnc(N4CCNCC4)c3)c2O)cc1Cl |
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| InChI | InChI=1S/C25H24ClFN4O4/c1-34-23-14-35-25(33)31(23)21-3-2-15(10-20(21)26)18-12-17(27)13-19(24(18)32)16-4-5-29-22(11-16)30-8-6-28-7-9-30/h2-5,10-13,23,28,32H,6-9,14H2,1H3/t23-/m0/s1 |
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| InChIKey | MMZUTLHHHMHFDU-QHCPKHFHSA-N |
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| XLogP | 4.25 |
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| TPSA | 87.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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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 | 498.94 |
| LogP ≤ 5 | 4.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (4S)-3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-4-methoxy-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-4-methoxy-1,3-oxazolidin-2-one (CID 166166671) is (4S)-3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-4-methoxy-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-4-methoxy-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-4-methoxy-1,3-oxazolidin-2-one is CO[C@H]1COC(=O)N1c1ccc(-c2cc(F)cc(-c3ccnc(N4CCNCC4)c3)c2O)cc1Cl.
What is the InChIKey of (4S)-3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-4-methoxy-1,3-oxazolidin-2-one?
The InChIKey is MMZUTLHHHMHFDU-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24ClFN4O4/c1-34-23-14-35-25(33)31(23)21-3-2-15(10-20(21)26)18-12-17(27)13-19(24(18)32)16-4-5-29-22(11-16)30-8-6-28-7-9-30/h2-5,10-13,23,28,32H,6-9,14H2,1H3/t23-/m0/s1.
What are the key properties of (4S)-3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-4-methoxy-1,3-oxazolidin-2-one?
(4S)-3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-4-methoxy-1,3-oxazolidin-2-one has a molecular weight of 498.94 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-4-methoxy-1,3-oxazolidin-2-one is sourced from PubChem (CID 166166671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).