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

C29H29FN4O4 — CID 166468921

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

2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-5-fluorobenzonitrile (PubChem CID 166468921) has the molecular formula C29H29FN4O4 and a molecular weight of 516.57 g/mol. Its IUPAC name is 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-5-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-5-fluorobenzonitrile
• PubChem CID: 166468921
• Molecular Formula: C29H29FN4O4
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.22
• IUPAC Name: 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-5-fluorobenzonitrile
• SMILES: N#Cc1cc(F)ccc1C1CN(C2CCCCC2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C29H29FN4O4/c30-20-5-7-22(17(11-20)13-31)19-14-33(15-19)24-3-1-2-4-26(24)38-21-6-8-23-18(12-21)16-34(29(23)37)25-9-10-27(35)32-28(25)36/h5-8,11-12,19,24-26H,1-4,9-10,14-16H2,(H,32,35,36)
• InChIKey: IXURQSOFGHUSSF-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 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-5-fluorobenzonitrile?

The IUPAC name of 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-5-fluorobenzonitrile (CID 166468921) is 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-5-fluorobenzonitrile.

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

The canonical SMILES for 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1C1CN(C2CCCCC2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.

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

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

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

2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-5-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 2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]cyclohexyl]azetidin-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 166468921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).