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

C25H27FN4O4 — CID 140817837

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

3,3,4,4,5-pentadeuterio-5-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 140817837) has the molecular formula C25H27FN4O4 and a molecular weight of 471.54 g/mol. Its IUPAC name is 3,3,4,4,5-pentadeuterio-5-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3,3,4,4,5-pentadeuterio-5-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 140817837
• Molecular Formula: C25H27FN4O4
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.23
• IUPAC Name: 3,3,4,4,5-pentadeuterio-5-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [2H]C1([2H])C(=O)NC(=O)C([2H])(N2Cc3c(NCc4cc(CN5CCOCC5)ccc4F)cccc3C2=O)C1([2H])[2H]
• InChI: InChI=1S/C25H27FN4O4/c26-20-5-4-16(14-29-8-10-34-11-9-29)12-17(20)13-27-21-3-1-2-18-19(21)15-30(25(18)33)22-6-7-23(31)28-24(22)32/h1-5,12,22,27H,6-11,13-15H2,(H,28,31,32)/i6D2,7D2,22D
• InChIKey: WRSUZVGDRGBSRD-UEGSVMNDSA-N
• XLogP: 2.03
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	2.03
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 3,3,4,4,5-pentadeuterio-5-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3,3,4,4,5-pentadeuterio-5-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 140817837) is 3,3,4,4,5-pentadeuterio-5-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3,3,4,4,5-pentadeuterio-5-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]C1([2H])C(=O)NC(=O)C([2H])(N2Cc3c(NCc4cc(CN5CCOCC5)ccc4F)cccc3C2=O)C1([2H])[2H].

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

The InChIKey is WRSUZVGDRGBSRD-UEGSVMNDSA-N. The full InChI is InChI=1S/C25H27FN4O4/c26-20-5-4-16(14-29-8-10-34-11-9-29)12-17(20)13-27-21-3-1-2-18-19(21)15-30(25(18)33)22-6-7-23(31)28-24(22)32/h1-5,12,22,27H,6-11,13-15H2,(H,28,31,32)/i6D2,7D2,22D.

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

3,3,4,4,5-pentadeuterio-5-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 471.54 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,4,4,5-pentadeuterio-5-[7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140817837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).