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

C28H23IN4O — CID 77496852

IUPACN-[8-amino-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-iodophenyl)acetamide
SMILESNc1ccc2c(c1)CCc1nc(NC(=O)Cc3ccc(I)cc3)c(C=Cc3ccccc3)nc1-2
InChIInChI=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)
InChIKeyQKCJYKNEPWLFNJ-UHFFFAOYSA-N
MW558.42 g/mol
LogP5.78
Rot. Bonds5

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 NameN-[8-amino-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-iodophenyl)acetamide
PubChem CID77496852
Molecular FormulaC28H23IN4O
Molecular Weight558.42 g/mol
Exact Mass558.09
IUPAC NameN-[8-amino-2-(2-phenylethenyl)-5,6-dihydrobenzo[f]quinoxalin-3-yl]-2-(4-iodophenyl)acetamide
SMILESNc1ccc2c(c1)CCc1nc(NC(=O)Cc3ccc(I)cc3)c(C=Cc3ccccc3)nc1-2
InChIInChI=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)
InChIKeyQKCJYKNEPWLFNJ-UHFFFAOYSA-N
XLogP5.78
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.42
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).