N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-2,4-dinitrobenzamide

C27H17FN4O7 — CID 5031547

About N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-2,4-dinitrobenzamide

N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-2,4-dinitrobenzamide (PubChem CID 5031547) has the molecular formula C27H17FN4O7 and a molecular weight of 528.45 g/mol. Its IUPAC name is N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-2,4-dinitrobenzamide.

Molecular Properties

• Compound Name: N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-2,4-dinitrobenzamide
• PubChem CID: 5031547
• Molecular Formula: C27H17FN4O7
• Molecular Weight: 528.45 g/mol
• Exact Mass: 528.11
• IUPAC Name: N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-2,4-dinitrobenzamide
• SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CCN(C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccc(F)c1
• InChI: InChI=1S/C27H17FN4O7/c28-17-6-3-7-18(14-17)29(25(33)20-11-10-19(31(36)37)15-23(20)32(38)39)12-13-30-26(34)21-8-1-4-16-5-2-9-22(24(16)21)27(30)35/h1-11,14-15H,12-13H2
• InChIKey: QEBKPIVCJBKJOD-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 143.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.45
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-2,4-dinitrobenzamide?

The IUPAC name of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-2,4-dinitrobenzamide (CID 5031547) is N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-2,4-dinitrobenzamide.

What is the SMILES notation for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-2,4-dinitrobenzamide?

The canonical SMILES for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-2,4-dinitrobenzamide is O=C1c2cccc3cccc(c23)C(=O)N1CCN(C(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cccc(F)c1.

What is the InChIKey of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-2,4-dinitrobenzamide?

The InChIKey is QEBKPIVCJBKJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FN4O7/c28-17-6-3-7-18(14-17)29(25(33)20-11-10-19(31(36)37)15-23(20)32(38)39)12-13-30-26(34)21-8-1-4-16-5-2-9-22(24(16)21)27(30)35/h1-11,14-15H,12-13H2.

What are the key properties of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-2,4-dinitrobenzamide?

N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-2,4-dinitrobenzamide has a molecular weight of 528.45 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-fluorophenyl)-2,4-dinitrobenzamide is sourced from PubChem (CID 5031547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).