3-[7-[[dideuterio-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H35FN4O4 — CID 140817967

About 3-[7-[[dideuterio-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[dideuterio-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 140817967) has the molecular formula C29H35FN4O4 and a molecular weight of 524.63 g/mol. Its IUPAC name is 3-[7-[[dideuterio-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[dideuterio-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 140817967
• Molecular Formula: C29H35FN4O4
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.28
• IUPAC Name: 3-[7-[[dideuterio-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [2H]C([2H])(Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc(CN2CC(C)(C)OC(C)(C)C2)cc1F
• InChI: InChI=1S/C29H35FN4O4/c1-28(2)16-33(17-29(3,4)38-28)14-18-8-9-19(22(30)12-18)13-31-23-7-5-6-20-21(23)15-34(27(20)37)24-10-11-25(35)32-26(24)36/h5-9,12,24,31H,10-11,13-17H2,1-4H3,(H,32,35,36)/i13D2
• InChIKey: SGTOBXBDTWAASG-KLTYLHELSA-N
• XLogP: 3.59
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	3.59
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-[7-[[dideuterio-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[dideuterio-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 140817967) is 3-[7-[[dideuterio-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[dideuterio-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[dideuterio-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]C([2H])(Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)c1ccc(CN2CC(C)(C)OC(C)(C)C2)cc1F.

What is the InChIKey of 3-[7-[[dideuterio-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SGTOBXBDTWAASG-KLTYLHELSA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-28(2)16-33(17-29(3,4)38-28)14-18-8-9-19(22(30)12-18)13-31-23-7-5-6-20-21(23)15-34(27(20)37)24-10-11-25(35)32-26(24)36/h5-9,12,24,31H,10-11,13-17H2,1-4H3,(H,32,35,36)/i13D2.

What are the key properties of 3-[7-[[dideuterio-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[dideuterio-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 524.63 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[dideuterio-[2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140817967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).