3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[dideuterio-[5-[dideuterio-(2,3,3,5,5,6-hexadeuterio-2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methyl]amino]-3-oxoisoindol-2-yl]piperidine-2,6-dione

C27H31FN4O4 — CID 158130747

About 3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[dideuterio-[5-[dideuterio-(2,3,3,5,5,6-hexadeuterio-2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methyl]amino]-3-oxoisoindol-2-yl]piperidine-2,6-dione

3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[dideuterio-[5-[dideuterio-(2,3,3,5,5,6-hexadeuterio-2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methyl]amino]-3-oxoisoindol-2-yl]piperidine-2,6-dione (PubChem CID 158130747) has the molecular formula C27H31FN4O4 and a molecular weight of 511.67 g/mol. Its IUPAC name is 3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[dideuterio-[5-[dideuterio-(2,3,3,5,5,6-hexadeuterio-2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methyl]amino]-3-oxoisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[dideuterio-[5-[dideuterio-(2,3,3,5,5,6-hexadeuterio-2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methyl]amino]-3-oxoisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 158130747
• Molecular Formula: C27H31FN4O4
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.34
• IUPAC Name: 3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[dideuterio-[5-[dideuterio-(2,3,3,5,5,6-hexadeuterio-2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methyl]amino]-3-oxoisoindol-2-yl]piperidine-2,6-dione
• SMILES: [2H]C([2H])(Nc1cccc2c1C([2H])([2H])N(C1([2H])C(=O)NC(=O)C([2H])([2H])C1([2H])[2H])C2=O)c1cc(C([2H])([2H])N2C([2H])([2H])C([2H])(C)OC([2H])(C)C2([2H])[2H])ccc1F
• InChI: InChI=1S/C27H31FN4O4/c1-16-12-31(13-17(2)36-16)14-18-6-7-22(28)19(10-18)11-29-23-5-3-4-20-21(23)15-32(27(20)35)24-8-9-25(33)30-26(24)34/h3-7,10,16-17,24,29H,8-9,11-15H2,1-2H3,(H,30,33,34)/i8D2,9D2,11D2,12D2,13D2,14D2,15D2,16D,17D,24D
• InChIKey: UPBVTLGCKCIHOG-ZLYFIQOKSA-N
• XLogP: 2.81
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	2.81
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-[1,1-dideuterio-7-[[dideuterio-[5-[dideuterio-(2,3,3,5,5,6-hexadeuterio-2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methyl]amino]-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[dideuterio-[5-[dideuterio-(2,3,3,5,5,6-hexadeuterio-2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methyl]amino]-3-oxoisoindol-2-yl]piperidine-2,6-dione (CID 158130747) is 3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[dideuterio-[5-[dideuterio-(2,3,3,5,5,6-hexadeuterio-2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methyl]amino]-3-oxoisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[dideuterio-[5-[dideuterio-(2,3,3,5,5,6-hexadeuterio-2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methyl]amino]-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[dideuterio-[5-[dideuterio-(2,3,3,5,5,6-hexadeuterio-2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methyl]amino]-3-oxoisoindol-2-yl]piperidine-2,6-dione is [2H]C([2H])(Nc1cccc2c1C([2H])([2H])N(C1([2H])C(=O)NC(=O)C([2H])([2H])C1([2H])[2H])C2=O)c1cc(C([2H])([2H])N2C([2H])([2H])C([2H])(C)OC([2H])(C)C2([2H])[2H])ccc1F.

What is the InChIKey of 3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[dideuterio-[5-[dideuterio-(2,3,3,5,5,6-hexadeuterio-2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methyl]amino]-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UPBVTLGCKCIHOG-ZLYFIQOKSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-16-12-31(13-17(2)36-16)14-18-6-7-22(28)19(10-18)11-29-23-5-3-4-20-21(23)15-32(27(20)35)24-8-9-25(33)30-26(24)34/h3-7,10,16-17,24,29H,8-9,11-15H2,1-2H3,(H,30,33,34)/i8D2,9D2,11D2,12D2,13D2,14D2,15D2,16D,17D,24D.

What are the key properties of 3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[dideuterio-[5-[dideuterio-(2,3,3,5,5,6-hexadeuterio-2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methyl]amino]-3-oxoisoindol-2-yl]piperidine-2,6-dione?

3,3,4,4,5-pentadeuterio-5-[1,1-dideuterio-7-[[dideuterio-[5-[dideuterio-(2,3,3,5,5,6-hexadeuterio-2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methyl]amino]-3-oxoisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 511.67 g/mol, XLogP of 2.81, 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-[1,1-dideuterio-7-[[dideuterio-[5-[dideuterio-(2,3,3,5,5,6-hexadeuterio-2,6-dimethylmorpholin-4-yl)methyl]-2-fluorophenyl]methyl]amino]-3-oxoisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 158130747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).