[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-[2-(dimethylamino)ethylamino]propane-1-sulfonate

C33H43FN4O6S — CID 25119880

About [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-[2-(dimethylamino)ethylamino]propane-1-sulfonate

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-[2-(dimethylamino)ethylamino]propane-1-sulfonate (PubChem CID 25119880) has the molecular formula C33H43FN4O6S and a molecular weight of 642.79 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-[2-(dimethylamino)ethylamino]propane-1-sulfonate.

Molecular Properties

• Compound Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-[2-(dimethylamino)ethylamino]propane-1-sulfonate
• PubChem CID: 25119880
• Molecular Formula: C33H43FN4O6S
• Molecular Weight: 642.79 g/mol
• Exact Mass: 642.29
• IUPAC Name: [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-[2-(dimethylamino)ethylamino]propane-1-sulfonate
• SMILES: COc1cc(OS(=O)(=O)CCCNCCN(C)C)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
• InChI: InChI=1S/C33H43FN4O6S/c1-22-9-10-23(34)19-29(22)43-21-27-25(13-14-28-31(27)38(6)32(39)33(2,3)36-28)26-12-11-24(20-30(26)42-7)44-45(40,41)18-8-15-35-16-17-37(4)5/h9-14,19-20,35-36H,8,15-18,21H2,1-7H3
• InChIKey: JHRMILZIIBAJII-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.79
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-[2-(dimethylamino)ethylamino]propane-1-sulfonate?

The IUPAC name of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-[2-(dimethylamino)ethylamino]propane-1-sulfonate (CID 25119880) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-[2-(dimethylamino)ethylamino]propane-1-sulfonate.

What is the SMILES notation for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-[2-(dimethylamino)ethylamino]propane-1-sulfonate?

The canonical SMILES for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-[2-(dimethylamino)ethylamino]propane-1-sulfonate is COc1cc(OS(=O)(=O)CCCNCCN(C)C)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2.

What is the InChIKey of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-[2-(dimethylamino)ethylamino]propane-1-sulfonate?

The InChIKey is JHRMILZIIBAJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN4O6S/c1-22-9-10-23(34)19-29(22)43-21-27-25(13-14-28-31(27)38(6)32(39)33(2,3)36-28)26-12-11-24(20-30(26)42-7)44-45(40,41)18-8-15-35-16-17-37(4)5/h9-14,19-20,35-36H,8,15-18,21H2,1-7H3.

What are the key properties of [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-[2-(dimethylamino)ethylamino]propane-1-sulfonate?

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-[2-(dimethylamino)ethylamino]propane-1-sulfonate has a molecular weight of 642.79 g/mol, XLogP of 4.81, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-[2-(dimethylamino)ethylamino]propane-1-sulfonate is sourced from PubChem (CID 25119880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).