2-chloro-4-[3-[6-[2-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

C47H46ClFN6O6 — CID 162438571

About 2-chloro-4-[3-[6-[2-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile

2-chloro-4-[3-[6-[2-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (PubChem CID 162438571) has the molecular formula C47H46ClFN6O6 and a molecular weight of 845.37 g/mol. Its IUPAC name is 2-chloro-4-[3-[6-[2-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[3-[6-[2-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
• PubChem CID: 162438571
• Molecular Formula: C47H46ClFN6O6
• Molecular Weight: 845.37 g/mol
• Exact Mass: 844.32
• IUPAC Name: 2-chloro-4-[3-[6-[2-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile
• SMILES: CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2cc(C#CC3CN(C4CC5(C4)CN(c4cc6c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C6O)C5)C3)ccc2C1=O
• InChI: InChI=1S/C47H46ClFN6O6/c1-45(2)43(46(3,4)44(45)61-30-9-8-27(19-50)34(48)14-30)54-22-28-13-25(7-10-31(28)40(54)58)5-6-26-20-52(21-26)29-17-47(18-29)23-53(24-47)37-16-33-32(15-35(37)49)41(59)55(42(33)60)36-11-12-38(56)51-39(36)57/h7-10,13-16,26,29,36,42-44,60H,11-12,17-18,20-24H2,1-4H3,(H,51,56,57)
• InChIKey: CHHUDSUULLQQDH-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 146.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.37
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
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 2-chloro-4-[3-[6-[2-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The IUPAC name of 2-chloro-4-[3-[6-[2-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile (CID 162438571) is 2-chloro-4-[3-[6-[2-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile.

What is the SMILES notation for 2-chloro-4-[3-[6-[2-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The canonical SMILES for 2-chloro-4-[3-[6-[2-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1Cc2cc(C#CC3CN(C4CC5(C4)CN(c4cc6c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C6O)C5)C3)ccc2C1=O.

What is the InChIKey of 2-chloro-4-[3-[6-[2-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

The InChIKey is CHHUDSUULLQQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46ClFN6O6/c1-45(2)43(46(3,4)44(45)61-30-9-8-27(19-50)34(48)14-30)54-22-28-13-25(7-10-31(28)40(54)58)5-6-26-20-52(21-26)29-17-47(18-29)23-53(24-47)37-16-33-32(15-35(37)49)41(59)55(42(33)60)36-11-12-38(56)51-39(36)57/h7-10,13-16,26,29,36,42-44,60H,11-12,17-18,20-24H2,1-4H3,(H,51,56,57).

What are the key properties of 2-chloro-4-[3-[6-[2-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile?

2-chloro-4-[3-[6-[2-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile has a molecular weight of 845.37 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-[6-[2-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-hydroxy-1-oxo-3H-isoindol-5-yl]-2-azaspiro[3.3]heptan-6-yl]azetidin-3-yl]ethynyl]-3-oxo-1H-isoindol-2-yl]-2,2,4,4-tetramethylcyclobutyl]oxybenzonitrile is sourced from PubChem (CID 162438571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).