3-deuterio-3-[1,1-dideuterio-7-[dideuterio-[3-[dideuterio-(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione

C27H30FN3O5 — CID 140817505

About 3-deuterio-3-[1,1-dideuterio-7-[dideuterio-[3-[dideuterio-(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione

3-deuterio-3-[1,1-dideuterio-7-[dideuterio-[3-[dideuterio-(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione (PubChem CID 140817505) has the molecular formula C27H30FN3O5 and a molecular weight of 502.59 g/mol. Its IUPAC name is 3-deuterio-3-[1,1-dideuterio-7-[dideuterio-[3-[dideuterio-(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-deuterio-3-[1,1-dideuterio-7-[dideuterio-[3-[dideuterio-(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 140817505
• Molecular Formula: C27H30FN3O5
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.26
• IUPAC Name: 3-deuterio-3-[1,1-dideuterio-7-[dideuterio-[3-[dideuterio-(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione
• SMILES: [2H]C([2H])(Oc1cccc2c1C([2H])([2H])N(C1([2H])CCC(=O)NC1=O)C2=O)c1cccc(C([2H])([2H])N2CC(C)OC(C)C2)c1F
• InChI: InChI=1S/C27H30FN3O5/c1-16-11-30(12-17(2)36-16)13-18-5-3-6-19(25(18)28)15-35-23-8-4-7-20-21(23)14-31(27(20)34)22-9-10-24(32)29-26(22)33/h3-8,16-17,22H,9-15H2,1-2H3,(H,29,32,33)/i13D2,14D2,15D2,22D
• InChIKey: QRLLXHTZCIDQGZ-HLTJMAGFSA-N
• XLogP: 2.77
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	2.77
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-[1,1-dideuterio-7-[dideuterio-[3-[dideuterio-(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-deuterio-3-[1,1-dideuterio-7-[dideuterio-[3-[dideuterio-(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione (CID 140817505) is 3-deuterio-3-[1,1-dideuterio-7-[dideuterio-[3-[dideuterio-(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-deuterio-3-[1,1-dideuterio-7-[dideuterio-[3-[dideuterio-(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione is [2H]C([2H])(Oc1cccc2c1C([2H])([2H])N(C1([2H])CCC(=O)NC1=O)C2=O)c1cccc(C([2H])([2H])N2CC(C)OC(C)C2)c1F.

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

The InChIKey is QRLLXHTZCIDQGZ-HLTJMAGFSA-N. The full InChI is InChI=1S/C27H30FN3O5/c1-16-11-30(12-17(2)36-16)13-18-5-3-6-19(25(18)28)15-35-23-8-4-7-20-21(23)14-31(27(20)34)22-9-10-24(32)29-26(22)33/h3-8,16-17,22H,9-15H2,1-2H3,(H,29,32,33)/i13D2,14D2,15D2,22D.

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

3-deuterio-3-[1,1-dideuterio-7-[dideuterio-[3-[dideuterio-(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 502.59 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-deuterio-3-[1,1-dideuterio-7-[dideuterio-[3-[dideuterio-(2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140817505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).