ethyl 7-[(4-fluorophenyl)methyl]-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate

C33H24FN3O3 — CID 90671800

About ethyl 7-[(4-fluorophenyl)methyl]-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate

ethyl 7-[(4-fluorophenyl)methyl]-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate (PubChem CID 90671800) has the molecular formula C33H24FN3O3 and a molecular weight of 529.57 g/mol. Its IUPAC name is ethyl 7-[(4-fluorophenyl)methyl]-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[(4-fluorophenyl)methyl]-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate
• PubChem CID: 90671800
• Molecular Formula: C33H24FN3O3
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.18
• IUPAC Name: ethyl 7-[(4-fluorophenyl)methyl]-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate
• SMILES: CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2c1=O
• InChI: InChI=1S/C33H24FN3O3/c1-2-40-33(39)25-20-37(19-21-13-15-24(34)16-14-21)27-18-17-26-31(28(27)32(25)38)36-30(23-11-7-4-8-12-23)29(35-26)22-9-5-3-6-10-22/h3-18,20H,2,19H2,1H3
• InChIKey: MGCHULIEZHMRCA-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 74.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(4-fluorophenyl)methyl]-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate?

The IUPAC name of ethyl 7-[(4-fluorophenyl)methyl]-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate (CID 90671800) is ethyl 7-[(4-fluorophenyl)methyl]-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate.

What is the SMILES notation for ethyl 7-[(4-fluorophenyl)methyl]-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate?

The canonical SMILES for ethyl 7-[(4-fluorophenyl)methyl]-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate is CCOC(=O)c1cn(Cc2ccc(F)cc2)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2c1=O.

What is the InChIKey of ethyl 7-[(4-fluorophenyl)methyl]-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate?

The InChIKey is MGCHULIEZHMRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24FN3O3/c1-2-40-33(39)25-20-37(19-21-13-15-24(34)16-14-21)27-18-17-26-31(28(27)32(25)38)36-30(23-11-7-4-8-12-23)29(35-26)22-9-5-3-6-10-22/h3-18,20H,2,19H2,1H3.

What are the key properties of ethyl 7-[(4-fluorophenyl)methyl]-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate?

ethyl 7-[(4-fluorophenyl)methyl]-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate has a molecular weight of 529.57 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[(4-fluorophenyl)methyl]-10-oxo-2,3-diphenylpyrido[3,2-f]quinoxaline-9-carboxylate is sourced from PubChem (CID 90671800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).