About [1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl] 6-bromo-2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylate
[1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl] 6-bromo-2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylate (PubChem CID 167938398) has the molecular formula C30H23Br2FN2O3
and a molecular weight of 638.33 g/mol. Its IUPAC name is [1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl] 6-bromo-2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylate.
Molecular Properties
| Compound Name | [1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl] 6-bromo-2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylate |
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| PubChem CID | 167938398 |
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| Molecular Formula | C30H23Br2FN2O3 |
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| Molecular Weight | 638.33 g/mol |
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| Exact Mass | 636.01 |
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| IUPAC Name | [1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl] 6-bromo-2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylate |
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| SMILES | Cc1cc(F)ccc1N1CCCC(OC(=O)c2cc(/C=C/c3cccc(Br)c3)nc3ccc(Br)cc23)C1=O |
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| InChI | InChI=1S/C30H23Br2FN2O3/c1-18-14-22(33)9-12-27(18)35-13-3-6-28(29(35)36)38-30(37)25-17-23(10-7-19-4-2-5-20(31)15-19)34-26-11-8-21(32)16-24(25)26/h2,4-5,7-12,14-17,28H,3,6,13H2,1H3/b10-7+ |
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| InChIKey | HBRGUTIRENDNBA-JXMROGBWSA-N |
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| XLogP | 7.73 |
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| TPSA | 59.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 638.33 |
| LogP ≤ 5 | 7.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl] 6-bromo-2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylate?
The IUPAC name of [1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl] 6-bromo-2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylate (CID 167938398) is [1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl] 6-bromo-2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylate.
What is the SMILES notation for [1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl] 6-bromo-2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylate?
The canonical SMILES for [1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl] 6-bromo-2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylate is Cc1cc(F)ccc1N1CCCC(OC(=O)c2cc(/C=C/c3cccc(Br)c3)nc3ccc(Br)cc23)C1=O.
What is the InChIKey of [1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl] 6-bromo-2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylate?
The InChIKey is HBRGUTIRENDNBA-JXMROGBWSA-N. The full InChI is InChI=1S/C30H23Br2FN2O3/c1-18-14-22(33)9-12-27(18)35-13-3-6-28(29(35)36)38-30(37)25-17-23(10-7-19-4-2-5-20(31)15-19)34-26-11-8-21(32)16-24(25)26/h2,4-5,7-12,14-17,28H,3,6,13H2,1H3/b10-7+.
What are the key properties of [1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl] 6-bromo-2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylate?
[1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl] 6-bromo-2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylate has a molecular weight of 638.33 g/mol, XLogP of 7.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-2-methylphenyl)-2-oxopiperidin-3-yl] 6-bromo-2-[(E)-2-(3-bromophenyl)ethenyl]quinoline-4-carboxylate is sourced from PubChem (CID 167938398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).