2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione

C29H28FN3O5 — CID 26277146

About 2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione

2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 26277146) has the molecular formula C29H28FN3O5 and a molecular weight of 517.56 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 26277146
• Molecular Formula: C29H28FN3O5
• Molecular Weight: 517.56 g/mol
• Exact Mass: 517.20
• IUPAC Name: 2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: COc1cc(CN2CCN(c3cccc4c3C(=O)N(CCc3cccc(F)c3)C4=O)CC2)cc2c1OCO2
• InChI: InChI=1S/C29H28FN3O5/c1-36-24-15-20(16-25-27(24)38-18-37-25)17-31-10-12-32(13-11-31)23-7-3-6-22-26(23)29(35)33(28(22)34)9-8-19-4-2-5-21(30)14-19/h2-7,14-16H,8-13,17-18H2,1H3
• InChIKey: ZSVSZOQXGGHDNQ-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 71.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.56
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
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 2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione (CID 26277146) is 2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione is COc1cc(CN2CCN(c3cccc4c3C(=O)N(CCc3cccc(F)c3)C4=O)CC2)cc2c1OCO2.

What is the InChIKey of 2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is ZSVSZOQXGGHDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O5/c1-36-24-15-20(16-25-27(24)38-18-37-25)17-31-10-12-32(13-11-31)23-7-3-6-22-26(23)29(35)33(28(22)34)9-8-19-4-2-5-21(30)14-19/h2-7,14-16H,8-13,17-18H2,1H3.

What are the key properties of 2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione?

2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 517.56 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-fluorophenyl)ethyl]-4-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 26277146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).