3-deuterio-3-[7-[[4-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C29H34FN3O5 — CID 140817552

About 3-deuterio-3-[7-[[4-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-deuterio-3-[7-[[4-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 140817552) has the molecular formula C29H34FN3O5 and a molecular weight of 526.62 g/mol. Its IUPAC name is 3-deuterio-3-[7-[[4-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-deuterio-3-[7-[[4-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 140817552
• Molecular Formula: C29H34FN3O5
• Molecular Weight: 526.62 g/mol
• Exact Mass: 526.27
• IUPAC Name: 3-deuterio-3-[7-[[4-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [2H]C1(N2Cc3c(OCc4ccc(C([2H])([2H])N5CC(C)(C)OC(C)(C)C5)cc4F)cccc3C2=O)CCC(=O)NC1=O
• InChI: InChI=1S/C29H34FN3O5/c1-28(2)16-32(17-29(3,4)38-28)13-18-8-9-19(22(30)12-18)15-37-24-7-5-6-20-21(24)14-33(27(20)36)23-10-11-25(34)31-26(23)35/h5-9,12,23H,10-11,13-17H2,1-4H3,(H,31,34,35)/i13D2,23D
• InChIKey: NWFMCJDMYCMDBP-QFEZLAAVSA-N
• XLogP: 3.56
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.62
LogP ≤ 5	3.56
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-deuterio-3-[7-[[4-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-deuterio-3-[7-[[4-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 140817552) is 3-deuterio-3-[7-[[4-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-deuterio-3-[7-[[4-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]C1(N2Cc3c(OCc4ccc(C([2H])([2H])N5CC(C)(C)OC(C)(C)C5)cc4F)cccc3C2=O)CCC(=O)NC1=O.

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

The InChIKey is NWFMCJDMYCMDBP-QFEZLAAVSA-N. The full InChI is InChI=1S/C29H34FN3O5/c1-28(2)16-32(17-29(3,4)38-28)13-18-8-9-19(22(30)12-18)15-37-24-7-5-6-20-21(24)14-33(27(20)36)23-10-11-25(34)31-26(23)35/h5-9,12,23H,10-11,13-17H2,1-4H3,(H,31,34,35)/i13D2,23D.

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

3-deuterio-3-[7-[[4-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 526.62 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-deuterio-3-[7-[[4-[dideuterio-(2,2,6,6-tetramethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140817552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).