3-[5-fluoro-6-[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H33FN4O4 — CID 169310586

About 3-[5-fluoro-6-[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-fluoro-6-[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169310586) has the molecular formula C26H33FN4O4 and a molecular weight of 484.57 g/mol. Its IUPAC name is 3-[5-fluoro-6-[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-fluoro-6-[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169310586
• Molecular Formula: C26H33FN4O4
• Molecular Weight: 484.57 g/mol
• Exact Mass: 484.25
• IUPAC Name: 3-[5-fluoro-6-[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(CC56CCC(O)(CC5)CC6)CC4)c(F)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H33FN4O4/c27-19-14-18-17(15-31(24(18)34)20-1-2-22(32)28-23(20)33)13-21(19)30-11-9-29(10-12-30)16-25-3-6-26(35,7-4-25)8-5-25/h13-14,20,35H,1-12,15-16H2,(H,28,32,33)
• InChIKey: RUFJMHYWBBOLHM-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.57
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
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-[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-fluoro-6-[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169310586) is 3-[5-fluoro-6-[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-fluoro-6-[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-fluoro-6-[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(CC56CCC(O)(CC5)CC6)CC4)c(F)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[5-fluoro-6-[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RUFJMHYWBBOLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O4/c27-19-14-18-17(15-31(24(18)34)20-1-2-22(32)28-23(20)33)13-21(19)30-11-9-29(10-12-30)16-25-3-6-26(35,7-4-25)8-5-25/h13-14,20,35H,1-12,15-16H2,(H,28,32,33).

What are the key properties of 3-[5-fluoro-6-[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-fluoro-6-[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 484.57 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-fluoro-6-[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169310586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).