3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C26H28FN3O3 — CID 169311616

About 3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169311616) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169311616
• Molecular Formula: C26H28FN3O3
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.21
• IUPAC Name: 3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(CCc4ccccc4)CC3)C2=O)C(=O)N1
• InChI: InChI=1S/C26H28FN3O3/c27-19-14-20(18-9-12-29(13-10-18)11-8-17-4-2-1-3-5-17)22-16-30(26(33)21(22)15-19)23-6-7-24(31)28-25(23)32/h1-5,14-15,18,23H,6-13,16H2,(H,28,31,32)
• InChIKey: CESWMJICROELAY-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169311616) is 3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(cc(F)cc3C3CCN(CCc4ccccc4)CC3)C2=O)C(=O)N1.

What is the InChIKey of 3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is CESWMJICROELAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c27-19-14-20(18-9-12-29(13-10-18)11-8-17-4-2-1-3-5-17)22-16-30(26(33)21(22)15-19)23-6-7-24(31)28-25(23)32/h1-5,14-15,18,23H,6-13,16H2,(H,28,31,32).

What are the key properties of 3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 449.53 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169311616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).