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

C29H33FN4O4 — CID 169310069

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

3-[5-fluoro-6-[1-[(3-morpholin-4-ylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310069) has the molecular formula C29H33FN4O4 and a molecular weight of 520.61 g/mol. Its IUPAC name is 3-[5-fluoro-6-[1-[(3-morpholin-4-ylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-6-[1-[(3-morpholin-4-ylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310069
• Molecular Formula: C29H33FN4O4
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.25
• IUPAC Name: 3-[5-fluoro-6-[1-[(3-morpholin-4-ylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C4CCN(Cc5cccc(N6CCOCC6)c5)CC4)c(F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H33FN4O4/c30-25-16-24-21(18-34(29(24)37)26-4-5-27(35)31-28(26)36)15-23(25)20-6-8-32(9-7-20)17-19-2-1-3-22(14-19)33-10-12-38-13-11-33/h1-3,14-16,20,26H,4-13,17-18H2,(H,31,35,36)
• InChIKey: ANCLBIBTODEWHY-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	2.80
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-[5-fluoro-6-[1-[(3-morpholin-4-ylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-6-[1-[(3-morpholin-4-ylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310069) is 3-[5-fluoro-6-[1-[(3-morpholin-4-ylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[5-fluoro-6-[1-[(3-morpholin-4-ylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C4CCN(Cc5cccc(N6CCOCC6)c5)CC4)c(F)cc3C2=O)C(=O)N1.

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

The InChIKey is ANCLBIBTODEWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O4/c30-25-16-24-21(18-34(29(24)37)26-4-5-27(35)31-28(26)36)15-23(25)20-6-8-32(9-7-20)17-19-2-1-3-22(14-19)33-10-12-38-13-11-33/h1-3,14-16,20,26H,4-13,17-18H2,(H,31,35,36).

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

3-[5-fluoro-6-[1-[(3-morpholin-4-ylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 520.61 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-6-[1-[(3-morpholin-4-ylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).