4-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-2-fluorobenzonitrile

C29H29FN4O4 — CID 166469148

About 4-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-2-fluorobenzonitrile

4-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-2-fluorobenzonitrile (PubChem CID 166469148) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is 4-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 4-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-2-fluorobenzonitrile
• PubChem CID: 166469148
• Molecular Formula: C29H29FN4O4
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.22
• IUPAC Name: 4-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-2-fluorobenzonitrile
• SMILES: N#Cc1ccc(C2CN(C3CCCCC3Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)cc1F
• InChI: InChI=1S/C29H29FN4O4/c30-23-12-17(5-6-18(23)13-31)20-14-33(15-20)24-3-1-2-4-26(24)38-21-7-8-22-19(11-21)16-34(29(22)37)25-9-10-27(35)32-28(25)36/h5-8,11-12,20,24-26H,1-4,9-10,14-16H2,(H,32,35,36)
• InChIKey: NDZBHWLWXPFZRQ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 102.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-2-fluorobenzonitrile?

The IUPAC name of 4-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-2-fluorobenzonitrile (CID 166469148) is 4-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-2-fluorobenzonitrile.

What is the SMILES notation for 4-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-2-fluorobenzonitrile?

The canonical SMILES for 4-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-2-fluorobenzonitrile is N#Cc1ccc(C2CN(C3CCCCC3Oc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)C2)cc1F.

What is the InChIKey of 4-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-2-fluorobenzonitrile?

The InChIKey is NDZBHWLWXPFZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O4/c30-23-12-17(5-6-18(23)13-31)20-14-33(15-20)24-3-1-2-4-26(24)38-21-7-8-22-19(11-21)16-34(29(22)37)25-9-10-27(35)32-28(25)36/h5-8,11-12,20,24-26H,1-4,9-10,14-16H2,(H,32,35,36).

What are the key properties of 4-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-2-fluorobenzonitrile?

4-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-2-fluorobenzonitrile has a molecular weight of 516.57 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 166469148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).