2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-[(4R)-11-fluoro-3-(4-fluorophenyl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-4-yl]-1,2,4-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

C40H38F2N8O8 — CID 164970884

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-[(4R)-11-fluoro-3-(4-fluorophenyl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-4-yl]-1,2,4-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-[(4R)-11-fluoro-3-(4-fluorophenyl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-4-yl]-1,2,4-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 164970884) has the molecular formula C40H38F2N8O8 and a molecular weight of 796.79 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-[(4R)-11-fluoro-3-(4-fluorophenyl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-4-yl]-1,2,4-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-[(4R)-11-fluoro-3-(4-fluorophenyl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-4-yl]-1,2,4-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
• PubChem CID: 164970884
• Molecular Formula: C40H38F2N8O8
• Molecular Weight: 796.79 g/mol
• Exact Mass: 796.28
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-[(4R)-11-fluoro-3-(4-fluorophenyl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-4-yl]-1,2,4-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCn4ncnc4[C@H]4C5=NCC(=O)c6cc(F)cc(c65)NC4c4ccc(F)cc4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C40H38F2N8O8/c41-23-6-4-22(5-7-23)35-34(36-32-26(30(51)20-44-36)18-24(42)19-28(32)47-35)37-45-21-46-49(37)11-13-57-15-17-58-16-14-56-12-10-43-27-3-1-2-25-33(27)40(55)50(39(25)54)29-8-9-31(52)48-38(29)53/h1-7,18-19,21,29,34-35,43,47H,8-17,20H2,(H,48,52,53)/t29?,34-,35?/m1/s1
• InChIKey: GITCOANBLWKUSG-VRNQIASNSA-N
• XLogP: 3.06
• TPSA: 195.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.79
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-[(4R)-11-fluoro-3-(4-fluorophenyl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-4-yl]-1,2,4-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-[(4R)-11-fluoro-3-(4-fluorophenyl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-4-yl]-1,2,4-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (CID 164970884) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-[(4R)-11-fluoro-3-(4-fluorophenyl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-4-yl]-1,2,4-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-[(4R)-11-fluoro-3-(4-fluorophenyl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-4-yl]-1,2,4-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-[(4R)-11-fluoro-3-(4-fluorophenyl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-4-yl]-1,2,4-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCn4ncnc4[C@H]4C5=NCC(=O)c6cc(F)cc(c65)NC4c4ccc(F)cc4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-[(4R)-11-fluoro-3-(4-fluorophenyl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-4-yl]-1,2,4-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The InChIKey is GITCOANBLWKUSG-VRNQIASNSA-N. The full InChI is InChI=1S/C40H38F2N8O8/c41-23-6-4-22(5-7-23)35-34(36-32-26(30(51)20-44-36)18-24(42)19-28(32)47-35)37-45-21-46-49(37)11-13-57-15-17-58-16-14-56-12-10-43-27-3-1-2-25-33(27)40(55)50(39(25)54)29-8-9-31(52)48-38(29)53/h1-7,18-19,21,29,34-35,43,47H,8-17,20H2,(H,48,52,53)/t29?,34-,35?/m1/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-[(4R)-11-fluoro-3-(4-fluorophenyl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-4-yl]-1,2,4-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-[(4R)-11-fluoro-3-(4-fluorophenyl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-4-yl]-1,2,4-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 796.79 g/mol, XLogP of 3.06, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[5-[(4R)-11-fluoro-3-(4-fluorophenyl)-8-oxo-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-4-yl]-1,2,4-triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 164970884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).