About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 25124397) has the molecular formula C33H40FN3O4
and a molecular weight of 561.70 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
Molecular Properties
| Compound Name | 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one |
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| PubChem CID | 25124397 |
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| Molecular Formula | C33H40FN3O4 |
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| Molecular Weight | 561.70 g/mol |
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| Exact Mass | 561.30 |
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| IUPAC Name | 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one |
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| SMILES | CCN1CCN(c2cccc3c2CN([C@H](CCCOCc2ccccc2F)c2ccc(OC)c(OC)c2)C3=O)CC1 |
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| InChI | InChI=1S/C33H40FN3O4/c1-4-35-16-18-36(19-17-35)30-12-7-10-26-27(30)22-37(33(26)38)29(24-14-15-31(39-2)32(21-24)40-3)13-8-20-41-23-25-9-5-6-11-28(25)34/h5-7,9-12,14-15,21,29H,4,8,13,16-20,22-23H2,1-3H3/t29-/m1/s1 |
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| InChIKey | UAXWYKMZMHKWQG-GDLZYMKVSA-N |
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| XLogP | 5.68 |
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| TPSA | 54.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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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 | 561.70 |
| LogP ≤ 5 | 5.68 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 25124397) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCOCc2ccccc2F)c2ccc(OC)c(OC)c2)C3=O)CC1.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
The InChIKey is UAXWYKMZMHKWQG-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H40FN3O4/c1-4-35-16-18-36(19-17-35)30-12-7-10-26-27(30)22-37(33(26)38)29(24-14-15-31(39-2)32(21-24)40-3)13-8-20-41-23-25-9-5-6-11-28(25)34/h5-7,9-12,14-15,21,29H,4,8,13,16-20,22-23H2,1-3H3/t29-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 561.70 g/mol, XLogP of 5.68, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 25124397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).