3,3,4,4,5-pentadeuterio-5-[3-oxo-7-[[2,4,5-trideuterio-6-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

C25H26FN3O5 — CID 140817533

About 3,3,4,4,5-pentadeuterio-5-[3-oxo-7-[[2,4,5-trideuterio-6-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione

3,3,4,4,5-pentadeuterio-5-[3-oxo-7-[[2,4,5-trideuterio-6-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 140817533) has the molecular formula C25H26FN3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3,3,4,4,5-pentadeuterio-5-[3-oxo-7-[[2,4,5-trideuterio-6-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3,3,4,4,5-pentadeuterio-5-[3-oxo-7-[[2,4,5-trideuterio-6-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 140817533
• Molecular Formula: C25H26FN3O5
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.24
• IUPAC Name: 3,3,4,4,5-pentadeuterio-5-[3-oxo-7-[[2,4,5-trideuterio-6-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [2H]c1c([2H])c(CN2CCOCC2)c([2H])c(COc2cccc3c2CN(C2([2H])C(=O)NC(=O)C([2H])([2H])C2([2H])[2H])C3=O)c1F
• InChI: InChI=1S/C25H26FN3O5/c26-20-5-4-16(13-28-8-10-33-11-9-28)12-17(20)15-34-22-3-1-2-18-19(22)14-29(25(18)32)21-6-7-23(30)27-24(21)31/h1-5,12,21H,6-11,13-15H2,(H,27,30,31)/i4D,5D,6D2,7D2,12D,21D
• InChIKey: RRFFBUYHPLSUDL-VPKJWXNFSA-N
• XLogP: 2.00
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	2.00
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 3,3,4,4,5-pentadeuterio-5-[3-oxo-7-[[2,4,5-trideuterio-6-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3,3,4,4,5-pentadeuterio-5-[3-oxo-7-[[2,4,5-trideuterio-6-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 140817533) is 3,3,4,4,5-pentadeuterio-5-[3-oxo-7-[[2,4,5-trideuterio-6-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3,3,4,4,5-pentadeuterio-5-[3-oxo-7-[[2,4,5-trideuterio-6-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3,3,4,4,5-pentadeuterio-5-[3-oxo-7-[[2,4,5-trideuterio-6-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]c1c([2H])c(CN2CCOCC2)c([2H])c(COc2cccc3c2CN(C2([2H])C(=O)NC(=O)C([2H])([2H])C2([2H])[2H])C3=O)c1F.

What is the InChIKey of 3,3,4,4,5-pentadeuterio-5-[3-oxo-7-[[2,4,5-trideuterio-6-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RRFFBUYHPLSUDL-VPKJWXNFSA-N. The full InChI is InChI=1S/C25H26FN3O5/c26-20-5-4-16(13-28-8-10-33-11-9-28)12-17(20)15-34-22-3-1-2-18-19(22)14-29(25(18)32)21-6-7-23(30)27-24(21)31/h1-5,12,21H,6-11,13-15H2,(H,27,30,31)/i4D,5D,6D2,7D2,12D,21D.

What are the key properties of 3,3,4,4,5-pentadeuterio-5-[3-oxo-7-[[2,4,5-trideuterio-6-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione?

3,3,4,4,5-pentadeuterio-5-[3-oxo-7-[[2,4,5-trideuterio-6-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 475.55 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4,5-pentadeuterio-5-[3-oxo-7-[[2,4,5-trideuterio-6-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140817533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).