N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-3,5-dimethoxybenzamide

C34H32FN3O5 — CID 4042297

About N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-3,5-dimethoxybenzamide

N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-3,5-dimethoxybenzamide (PubChem CID 4042297) has the molecular formula C34H32FN3O5 and a molecular weight of 581.64 g/mol. Its IUPAC name is N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-3,5-dimethoxybenzamide
• PubChem CID: 4042297
• Molecular Formula: C34H32FN3O5
• Molecular Weight: 581.64 g/mol
• Exact Mass: 581.23
• IUPAC Name: N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-3,5-dimethoxybenzamide
• SMILES: COc1cc(OC)cc(C(=O)N(CCN2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)c2cccc(F)c2)c1
• InChI: InChI=1S/C34H32FN3O5/c1-42-25-18-22(19-26(21-25)43-2)32(39)37(24-9-6-8-23(35)20-24)16-17-38-33(40)28-11-7-10-27-30(36-14-4-3-5-15-36)13-12-29(31(27)28)34(38)41/h6-13,18-21H,3-5,14-17H2,1-2H3
• InChIKey: RCQDJNZWLWJVGZ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 79.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.64
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
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 N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-3,5-dimethoxybenzamide?

The IUPAC name of N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-3,5-dimethoxybenzamide (CID 4042297) is N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-3,5-dimethoxybenzamide.

What is the SMILES notation for N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-3,5-dimethoxybenzamide?

The canonical SMILES for N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N(CCN2C(=O)c3cccc4c(N5CCCCC5)ccc(c34)C2=O)c2cccc(F)c2)c1.

What is the InChIKey of N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-3,5-dimethoxybenzamide?

The InChIKey is RCQDJNZWLWJVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN3O5/c1-42-25-18-22(19-26(21-25)43-2)32(39)37(24-9-6-8-23(35)20-24)16-17-38-33(40)28-11-7-10-27-30(36-14-4-3-5-15-36)13-12-29(31(27)28)34(38)41/h6-13,18-21H,3-5,14-17H2,1-2H3.

What are the key properties of N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-3,5-dimethoxybenzamide?

N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-3,5-dimethoxybenzamide has a molecular weight of 581.64 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-3,5-dimethoxybenzamide is sourced from PubChem (CID 4042297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).