7-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-4-fluoro-N-methyl-N-propyl-1-benzofuran-2-carboxamide

C39H43FN6O5 — CID 176933120

About 7-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-4-fluoro-N-methyl-N-propyl-1-benzofuran-2-carboxamide

7-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-4-fluoro-N-methyl-N-propyl-1-benzofuran-2-carboxamide (PubChem CID 176933120) has the molecular formula C39H43FN6O5 and a molecular weight of 694.81 g/mol. Its IUPAC name is 7-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-4-fluoro-N-methyl-N-propyl-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-4-fluoro-N-methyl-N-propyl-1-benzofuran-2-carboxamide
• PubChem CID: 176933120
• Molecular Formula: C39H43FN6O5
• Molecular Weight: 694.81 g/mol
• Exact Mass: 694.33
• IUPAC Name: 7-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-4-fluoro-N-methyl-N-propyl-1-benzofuran-2-carboxamide
• SMILES: CCCN(C)C(=O)c1cc2c(F)ccc(-c3ccc(N4CCN(CCCc5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)c2o1
• InChI: InChI=1S/C39H43FN6O5/c1-4-18-42(2)38(49)33-24-29-30(40)15-14-28(36(29)51-33)25-10-12-27(13-11-25)45-22-20-44(21-23-45)19-6-8-26-7-5-9-31-35(26)43(3)39(50)46(31)32-16-17-34(47)41-37(32)48/h5,7,9-15,24,32H,4,6,8,16-23H2,1-3H3,(H,41,47,48)
• InChIKey: KGXJKEGATDZGAP-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.81
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-4-fluoro-N-methyl-N-propyl-1-benzofuran-2-carboxamide?

The IUPAC name of 7-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-4-fluoro-N-methyl-N-propyl-1-benzofuran-2-carboxamide (CID 176933120) is 7-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-4-fluoro-N-methyl-N-propyl-1-benzofuran-2-carboxamide.

What is the SMILES notation for 7-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-4-fluoro-N-methyl-N-propyl-1-benzofuran-2-carboxamide?

The canonical SMILES for 7-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-4-fluoro-N-methyl-N-propyl-1-benzofuran-2-carboxamide is CCCN(C)C(=O)c1cc2c(F)ccc(-c3ccc(N4CCN(CCCc5cccc6c5n(C)c(=O)n6C5CCC(=O)NC5=O)CC4)cc3)c2o1.

What is the InChIKey of 7-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-4-fluoro-N-methyl-N-propyl-1-benzofuran-2-carboxamide?

The InChIKey is KGXJKEGATDZGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43FN6O5/c1-4-18-42(2)38(49)33-24-29-30(40)15-14-28(36(29)51-33)25-10-12-27(13-11-25)45-22-20-44(21-23-45)19-6-8-26-7-5-9-31-35(26)43(3)39(50)46(31)32-16-17-34(47)41-37(32)48/h5,7,9-15,24,32H,4,6,8,16-23H2,1-3H3,(H,41,47,48).

What are the key properties of 7-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-4-fluoro-N-methyl-N-propyl-1-benzofuran-2-carboxamide?

7-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-4-fluoro-N-methyl-N-propyl-1-benzofuran-2-carboxamide has a molecular weight of 694.81 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperazin-1-yl]phenyl]-4-fluoro-N-methyl-N-propyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 176933120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).