About 4-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
4-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 118118579) has the molecular formula C34H36FN3O3
and a molecular weight of 553.68 g/mol. Its IUPAC name is 4-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
Molecular Properties
| Compound Name | 4-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one |
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| PubChem CID | 118118579 |
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| Molecular Formula | C34H36FN3O3 |
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| Molecular Weight | 553.68 g/mol |
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| Exact Mass | 553.27 |
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| IUPAC Name | 4-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one |
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| SMILES | C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(Cc6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1 |
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| InChI | InChI=1S/C34H36FN3O3/c1-23-5-14-31(33(39)36-23)38-21-30-29(34(38)40)3-2-4-32(30)41-22-27-8-6-26(7-9-27)20-37-17-15-25(16-18-37)19-24-10-12-28(35)13-11-24/h2-4,6-13,25,31H,1,5,14-22H2,(H,36,39) |
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| InChIKey | QAAVSNAVVRZPNB-UHFFFAOYSA-N |
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| XLogP | 5.61 |
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| TPSA | 61.88 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.68 |
| LogP ≤ 5 | 5.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 118118579) is 4-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3c(OCc4ccc(CN5CCC(Cc6ccc(F)cc6)CC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is QAAVSNAVVRZPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN3O3/c1-23-5-14-31(33(39)36-23)38-21-30-29(34(38)40)3-2-4-32(30)41-22-27-8-6-26(7-9-27)20-37-17-15-25(16-18-37)19-24-10-12-28(35)13-11-24/h2-4,6-13,25,31H,1,5,14-22H2,(H,36,39).
What are the key properties of 4-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
4-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 553.68 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]phenyl]methoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 118118579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).