1-[5-[3-(2,6-dioxopiperidin-3-yl)benzo[f][1]benzofuran-6-yl]oxy-2-fluorophenyl]-3-[6-(2-morpholin-4-ylethoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione

C46H38FN3O9 — CID 166651103

About 1-[5-[3-(2,6-dioxopiperidin-3-yl)benzo[f][1]benzofuran-6-yl]oxy-2-fluorophenyl]-3-[6-(2-morpholin-4-ylethoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione

1-[5-[3-(2,6-dioxopiperidin-3-yl)benzo[f][1]benzofuran-6-yl]oxy-2-fluorophenyl]-3-[6-(2-morpholin-4-ylethoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione (PubChem CID 166651103) has the molecular formula C46H38FN3O9 and a molecular weight of 795.82 g/mol. Its IUPAC name is 1-[5-[3-(2,6-dioxopiperidin-3-yl)benzo[f][1]benzofuran-6-yl]oxy-2-fluorophenyl]-3-[6-(2-morpholin-4-ylethoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 1-[5-[3-(2,6-dioxopiperidin-3-yl)benzo[f][1]benzofuran-6-yl]oxy-2-fluorophenyl]-3-[6-(2-morpholin-4-ylethoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione
• PubChem CID: 166651103
• Molecular Formula: C46H38FN3O9
• Molecular Weight: 795.82 g/mol
• Exact Mass: 795.26
• IUPAC Name: 1-[5-[3-(2,6-dioxopiperidin-3-yl)benzo[f][1]benzofuran-6-yl]oxy-2-fluorophenyl]-3-[6-(2-morpholin-4-ylethoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(c2coc3cc4ccc(Oc5ccc(F)c(N6C(=O)CCC(c7coc8cc9ccc(OCCN%10CCOCC%10)cc9cc78)C6=O)c5)cc4cc23)C(=O)N1
• InChI: InChI=1S/C46H38FN3O9/c47-39-8-5-32(59-31-4-2-27-22-41-35(20-29(27)18-31)37(24-57-41)33-6-9-43(51)48-45(33)53)23-40(39)50-44(52)10-7-34(46(50)54)38-25-58-42-21-26-1-3-30(17-28(26)19-36(38)42)56-16-13-49-11-14-55-15-12-49/h1-5,8,17-25,33-34H,6-7,9-16H2,(H,48,51,53)
• InChIKey: CTDZOMYKPQALQY-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 140.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.82
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(2,6-dioxopiperidin-3-yl)benzo[f][1]benzofuran-6-yl]oxy-2-fluorophenyl]-3-[6-(2-morpholin-4-ylethoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione?

The IUPAC name of 1-[5-[3-(2,6-dioxopiperidin-3-yl)benzo[f][1]benzofuran-6-yl]oxy-2-fluorophenyl]-3-[6-(2-morpholin-4-ylethoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione (CID 166651103) is 1-[5-[3-(2,6-dioxopiperidin-3-yl)benzo[f][1]benzofuran-6-yl]oxy-2-fluorophenyl]-3-[6-(2-morpholin-4-ylethoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 1-[5-[3-(2,6-dioxopiperidin-3-yl)benzo[f][1]benzofuran-6-yl]oxy-2-fluorophenyl]-3-[6-(2-morpholin-4-ylethoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione?

The canonical SMILES for 1-[5-[3-(2,6-dioxopiperidin-3-yl)benzo[f][1]benzofuran-6-yl]oxy-2-fluorophenyl]-3-[6-(2-morpholin-4-ylethoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione is O=C1CCC(c2coc3cc4ccc(Oc5ccc(F)c(N6C(=O)CCC(c7coc8cc9ccc(OCCN%10CCOCC%10)cc9cc78)C6=O)c5)cc4cc23)C(=O)N1.

What is the InChIKey of 1-[5-[3-(2,6-dioxopiperidin-3-yl)benzo[f][1]benzofuran-6-yl]oxy-2-fluorophenyl]-3-[6-(2-morpholin-4-ylethoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione?

The InChIKey is CTDZOMYKPQALQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38FN3O9/c47-39-8-5-32(59-31-4-2-27-22-41-35(20-29(27)18-31)37(24-57-41)33-6-9-43(51)48-45(33)53)23-40(39)50-44(52)10-7-34(46(50)54)38-25-58-42-21-26-1-3-30(17-28(26)19-36(38)42)56-16-13-49-11-14-55-15-12-49/h1-5,8,17-25,33-34H,6-7,9-16H2,(H,48,51,53).

What are the key properties of 1-[5-[3-(2,6-dioxopiperidin-3-yl)benzo[f][1]benzofuran-6-yl]oxy-2-fluorophenyl]-3-[6-(2-morpholin-4-ylethoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione?

1-[5-[3-(2,6-dioxopiperidin-3-yl)benzo[f][1]benzofuran-6-yl]oxy-2-fluorophenyl]-3-[6-(2-morpholin-4-ylethoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione has a molecular weight of 795.82 g/mol, XLogP of 8.09, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-(2,6-dioxopiperidin-3-yl)benzo[f][1]benzofuran-6-yl]oxy-2-fluorophenyl]-3-[6-(2-morpholin-4-ylethoxy)benzo[f][1]benzofuran-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 166651103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).