4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-fluoro-3-methylbenzonitrile

C47H47FN6O6 — CID 170198704

About 4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-fluoro-3-methylbenzonitrile

4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-fluoro-3-methylbenzonitrile (PubChem CID 170198704) has the molecular formula C47H47FN6O6 and a molecular weight of 810.93 g/mol. Its IUPAC name is 4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-fluoro-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-fluoro-3-methylbenzonitrile
• PubChem CID: 170198704
• Molecular Formula: C47H47FN6O6
• Molecular Weight: 810.93 g/mol
• Exact Mass: 810.35
• IUPAC Name: 4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-fluoro-3-methylbenzonitrile
• SMILES: Cc1c(OC2C(C)(C)C(N3Cc4cc(C#CC5CCN(C6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)ccc4C3=O)C2(C)C)ccc(C#N)c1F
• InChI: InChI=1S/C47H47FN6O6/c1-26-37(14-9-29(22-49)39(26)48)60-45-46(2,3)44(47(45,4)5)53-23-30-20-28(8-11-33(30)41(53)57)7-6-27-16-18-51(19-17-27)32-24-52(25-32)31-10-12-34-35(21-31)43(59)54(42(34)58)36-13-15-38(55)50-40(36)56/h8-12,14,20-21,27,32,36,44-45H,13,15-19,23-25H2,1-5H3,(H,50,55,56)
• InChIKey: KPEPRHNHPVKMJO-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 143.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.93
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-fluoro-3-methylbenzonitrile?

The IUPAC name of 4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-fluoro-3-methylbenzonitrile (CID 170198704) is 4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-fluoro-3-methylbenzonitrile.

What is the SMILES notation for 4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-fluoro-3-methylbenzonitrile?

The canonical SMILES for 4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-fluoro-3-methylbenzonitrile is Cc1c(OC2C(C)(C)C(N3Cc4cc(C#CC5CCN(C6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)ccc4C3=O)C2(C)C)ccc(C#N)c1F.

What is the InChIKey of 4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-fluoro-3-methylbenzonitrile?

The InChIKey is KPEPRHNHPVKMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47FN6O6/c1-26-37(14-9-29(22-49)39(26)48)60-45-46(2,3)44(47(45,4)5)53-23-30-20-28(8-11-33(30)41(53)57)7-6-27-16-18-51(19-17-27)32-24-52(25-32)31-10-12-34-35(21-31)43(59)54(42(34)58)36-13-15-38(55)50-40(36)56/h8-12,14,20-21,27,32,36,44-45H,13,15-19,23-25H2,1-5H3,(H,50,55,56).

What are the key properties of 4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-fluoro-3-methylbenzonitrile?

4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-fluoro-3-methylbenzonitrile has a molecular weight of 810.93 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[2-[1-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidin-3-yl]piperidin-4-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxy-2-fluoro-3-methylbenzonitrile is sourced from PubChem (CID 170198704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).