2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrobromide

C26H25BrFN3O3 — CID 2880442

About 2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrobromide

2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrobromide (PubChem CID 2880442) has the molecular formula C26H25BrFN3O3 and a molecular weight of 526.41 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrobromide.

Molecular Properties

• Compound Name: 2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrobromide
• PubChem CID: 2880442
• Molecular Formula: C26H25BrFN3O3
• Molecular Weight: 526.41 g/mol
• Exact Mass: 525.11
• IUPAC Name: 2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrobromide
• SMILES: Br.O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccc(F)cc1
• InChI: InChI=1S/C26H24FN3O3.BrH/c27-20-9-7-18(8-10-20)23(31)17-29-13-11-28(12-14-29)15-16-30-25(32)21-5-1-3-19-4-2-6-22(24(19)21)26(30)33;/h1-10H,11-17H2;1H
• InChIKey: RLCIPXLLWAEJFD-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 60.93 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.41
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrobromide?

The IUPAC name of 2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrobromide (CID 2880442) is 2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrobromide.

What is the SMILES notation for 2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrobromide?

The canonical SMILES for 2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrobromide is Br.O=C(CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1)c1ccc(F)cc1.

What is the InChIKey of 2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrobromide?

The InChIKey is RLCIPXLLWAEJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3.BrH/c27-20-9-7-18(8-10-20)23(31)17-29-13-11-28(12-14-29)15-16-30-25(32)21-5-1-3-19-4-2-6-22(24(19)21)26(30)33;/h1-10H,11-17H2;1H.

What are the key properties of 2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrobromide?

2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrobromide has a molecular weight of 526.41 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]ethyl]benzo[de]isoquinoline-1,3-dione;hydrobromide is sourced from PubChem (CID 2880442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).