About 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone
2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone (PubChem CID 67139540) has the molecular formula C27H34FN3O5
and a molecular weight of 499.58 g/mol. Its IUPAC name is 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone.
Molecular Properties
| Compound Name | 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone |
|---|
| PubChem CID | 67139540 |
|---|
| Molecular Formula | C27H34FN3O5 |
|---|
| Molecular Weight | 499.58 g/mol |
|---|
| Exact Mass | 499.25 |
|---|
| IUPAC Name | 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone |
|---|
| SMILES | [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(C(C)C)c(OC)c(N2CCC(O)CC2)c1 |
|---|
| InChI | InChI=1S/C27H34FN3O5/c1-15(2)19-10-16(11-20(25(19)35-4)30-8-6-18(32)7-9-30)21(33)14-31-13-17-12-22(34-3)26(36-5)24(28)23(17)27(31)29/h10-12,15,18,29,32H,6-9,13-14H2,1-5H3/b29-27- |
|---|
| InChIKey | YKFLZICTDCPCPR-OHYPFYFLSA-N |
|---|
| XLogP | 3.96 |
|---|
| TPSA | 95.32 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 499.58 |
| LogP ≤ 5 | 3.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone?
The IUPAC name of 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone (CID 67139540) is 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone.
What is the SMILES notation for 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone?
The canonical SMILES for 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone is [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(C(C)C)c(OC)c(N2CCC(O)CC2)c1.
What is the InChIKey of 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone?
The InChIKey is YKFLZICTDCPCPR-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H34FN3O5/c1-15(2)19-10-16(11-20(25(19)35-4)30-8-6-18(32)7-9-30)21(33)14-31-13-17-12-22(34-3)26(36-5)24(28)23(17)27(31)29/h10-12,15,18,29,32H,6-9,13-14H2,1-5H3/b29-27-.
What are the key properties of 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone?
2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone has a molecular weight of 499.58 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone is sourced from PubChem (CID 67139540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).