2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione

C33H32FN3O4 — CID 161120785

About 2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione (PubChem CID 161120785) has the molecular formula C33H32FN3O4 and a molecular weight of 553.63 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione
• PubChem CID: 161120785
• Molecular Formula: C33H32FN3O4
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.24
• IUPAC Name: 2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(CCc4ccc(CN5CCN(c6ccc(F)cc6)CC5)cc4)c3C2=O)C(=O)C1
• InChI: InChI=1S/C33H32FN3O4/c34-25-10-12-26(13-11-25)36-18-16-35(17-19-36)21-23-6-4-22(5-7-23)8-9-24-2-1-3-28-31(24)33(41)37(32(28)40)29-15-14-27(38)20-30(29)39/h1-7,10-13,29H,8-9,14-21H2
• InChIKey: UKXOJIWSWSMHEL-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 78.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione (CID 161120785) is 2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CCc4ccc(CN5CCN(c6ccc(F)cc6)CC5)cc4)c3C2=O)C(=O)C1.

What is the InChIKey of 2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione?

The InChIKey is UKXOJIWSWSMHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O4/c34-25-10-12-26(13-11-25)36-18-16-35(17-19-36)21-23-6-4-22(5-7-23)8-9-24-2-1-3-28-31(24)33(41)37(32(28)40)29-15-14-27(38)20-30(29)39/h1-7,10-13,29H,8-9,14-21H2.

What are the key properties of 2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione?

2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione has a molecular weight of 553.63 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 161120785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).