3-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C32H32FN3O5 — CID 53353896

About 3-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 53353896) has the molecular formula C32H32FN3O5 and a molecular weight of 557.62 g/mol. Its IUPAC name is 3-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 53353896
• Molecular Formula: C32H32FN3O5
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.23
• IUPAC Name: 3-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(c2ccc(F)cc2)CN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)CCO1
• InChI: InChI=1S/C32H32FN3O5/c1-32(23-9-11-24(33)12-10-23)20-35(15-16-41-32)17-21-5-7-22(8-6-21)19-40-28-4-2-3-25-26(28)18-36(31(25)39)27-13-14-29(37)34-30(27)38/h2-12,27H,13-20H2,1H3,(H,34,37,38)
• InChIKey: HDRPPVJCUWLOSB-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 53353896) is 3-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(c2ccc(F)cc2)CN(Cc2ccc(COc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)CCO1.

What is the InChIKey of 3-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HDRPPVJCUWLOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O5/c1-32(23-9-11-24(33)12-10-23)20-35(15-16-41-32)17-21-5-7-22(8-6-21)19-40-28-4-2-3-25-26(28)18-36(31(25)39)27-13-14-29(37)34-30(27)38/h2-12,27H,13-20H2,1H3,(H,34,37,38).

What are the key properties of 3-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 557.62 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[[2-(4-fluorophenyl)-2-methylmorpholin-4-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 53353896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).