About (3R)-3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
(3R)-3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 121314549) has the molecular formula C26H29FN4O4
and a molecular weight of 480.54 g/mol. Its IUPAC name is (3R)-3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
Molecular Properties
| Compound Name | (3R)-3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione |
|---|
| PubChem CID | 121314549 |
|---|
| Molecular Formula | C26H29FN4O4 |
|---|
| Molecular Weight | 480.54 g/mol |
|---|
| Exact Mass | 480.22 |
|---|
| IUPAC Name | (3R)-3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione |
|---|
| SMILES | O=C1CC[C@@H](N2Cc3c(NCc4cc(OCCN5CCCC5)ccc4F)cccc3C2=O)C(=O)N1 |
|---|
| InChI | InChI=1S/C26H29FN4O4/c27-21-7-6-18(35-13-12-30-10-1-2-11-30)14-17(21)15-28-22-5-3-4-19-20(22)16-31(26(19)34)23-8-9-24(32)29-25(23)33/h3-7,14,23,28H,1-2,8-13,15-16H2,(H,29,32,33)/t23-/m1/s1 |
|---|
| InChIKey | YPQCPVOFJOQPDZ-HSZRJFAPSA-N |
|---|
| XLogP | 2.67 |
|---|
| TPSA | 90.98 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 480.54 |
| LogP ≤ 5 | 2.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Analyze (3R)-3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione 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 (3R)-3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 121314549) is (3R)-3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@@H](N2Cc3c(NCc4cc(OCCN5CCCC5)ccc4F)cccc3C2=O)C(=O)N1.
What is the InChIKey of (3R)-3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YPQCPVOFJOQPDZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H29FN4O4/c27-21-7-6-18(35-13-12-30-10-1-2-11-30)14-17(21)15-28-22-5-3-4-19-20(22)16-31(26(19)34)23-8-9-24(32)29-25(23)33/h3-7,14,23,28H,1-2,8-13,15-16H2,(H,29,32,33)/t23-/m1/s1.
What are the key properties of (3R)-3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
(3R)-3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 480.54 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[7-[[2-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 121314549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).