4-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]azetidin-3-yl]benzonitrile

C31H26FN5O4 — CID 146195568

About 4-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]azetidin-3-yl]benzonitrile

4-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]azetidin-3-yl]benzonitrile (PubChem CID 146195568) has the molecular formula C31H26FN5O4 and a molecular weight of 551.58 g/mol. Its IUPAC name is 4-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]azetidin-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]azetidin-3-yl]benzonitrile
• PubChem CID: 146195568
• Molecular Formula: C31H26FN5O4
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.20
• IUPAC Name: 4-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]azetidin-3-yl]benzonitrile
• SMILES: N#Cc1ccc(C2CN(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(F)c3)C2)cc1
• InChI: InChI=1S/C31H26FN5O4/c32-24-12-19(15-36-16-22(17-36)20-7-4-18(13-33)5-8-20)6-9-21(24)14-34-25-3-1-2-23-28(25)31(41)37(30(23)40)26-10-11-27(38)35-29(26)39/h1-9,12,22,26,34H,10-11,14-17H2,(H,35,38,39)
• InChIKey: CHLBIXKRHXSTNP-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 122.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]azetidin-3-yl]benzonitrile?

The IUPAC name of 4-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]azetidin-3-yl]benzonitrile (CID 146195568) is 4-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]azetidin-3-yl]benzonitrile.

What is the SMILES notation for 4-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]azetidin-3-yl]benzonitrile?

The canonical SMILES for 4-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]azetidin-3-yl]benzonitrile is N#Cc1ccc(C2CN(Cc3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c(F)c3)C2)cc1.

What is the InChIKey of 4-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]azetidin-3-yl]benzonitrile?

The InChIKey is CHLBIXKRHXSTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN5O4/c32-24-12-19(15-36-16-22(17-36)20-7-4-18(13-33)5-8-20)6-9-21(24)14-34-25-3-1-2-23-28(25)31(41)37(30(23)40)26-10-11-27(38)35-29(26)39/h1-9,12,22,26,34H,10-11,14-17H2,(H,35,38,39).

What are the key properties of 4-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]azetidin-3-yl]benzonitrile?

4-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]azetidin-3-yl]benzonitrile has a molecular weight of 551.58 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-3-fluorophenyl]methyl]azetidin-3-yl]benzonitrile is sourced from PubChem (CID 146195568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).