N-[8-amino-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-iodophenyl)acetamide

C28H23IN4O — CID 77496852

About N-[8-amino-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-iodophenyl)acetamide

N-[8-amino-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-iodophenyl)acetamide (PubChem CID 77496852) has the molecular formula C28H23IN4O and a molecular weight of 558.42 g/mol. Its IUPAC name is N-[8-amino-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-iodophenyl)acetamide.

Molecular Properties

• Compound Name: N-[8-amino-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-iodophenyl)acetamide
• PubChem CID: 77496852
• Molecular Formula: C28H23IN4O
• Molecular Weight: 558.42 g/mol
• Exact Mass: 558.09
• IUPAC Name: N-[8-amino-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-iodophenyl)acetamide
• SMILES: Nc1ccc2c(c1)CCc1nc(NC(=O)Cc3ccc(I)cc3)c(C=Cc3ccccc3)nc1-2
• InChI: InChI=1S/C28H23IN4O/c29-21-10-6-19(7-11-21)16-26(34)33-28-25(14-8-18-4-2-1-3-5-18)31-27-23-13-12-22(30)17-20(23)9-15-24(27)32-28/h1-8,10-14,17H,9,15-16,30H2,(H,32,33,34)
• InChIKey: QKCJYKNEPWLFNJ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 80.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.42
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-iodophenyl)acetamide?

The IUPAC name of N-[8-amino-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-iodophenyl)acetamide (CID 77496852) is N-[8-amino-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-iodophenyl)acetamide.

What is the SMILES notation for N-[8-amino-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-iodophenyl)acetamide?

The canonical SMILES for N-[8-amino-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-iodophenyl)acetamide is Nc1ccc2c(c1)CCc1nc(NC(=O)Cc3ccc(I)cc3)c(C=Cc3ccccc3)nc1-2.

What is the InChIKey of N-[8-amino-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-iodophenyl)acetamide?

The InChIKey is QKCJYKNEPWLFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23IN4O/c29-21-10-6-19(7-11-21)16-26(34)33-28-25(14-8-18-4-2-1-3-5-18)31-27-23-13-12-22(30)17-20(23)9-15-24(27)32-28/h1-8,10-14,17H,9,15-16,30H2,(H,32,33,34).

What are the key properties of N-[8-amino-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-iodophenyl)acetamide?

N-[8-amino-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-iodophenyl)acetamide has a molecular weight of 558.42 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-amino-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-iodophenyl)acetamide is sourced from PubChem (CID 77496852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).