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

C29H34FN3O5S — CID 25119536

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

[4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] propane-1-sulfonate (PubChem CID 25119536) has the molecular formula C29H34FN3O5S and a molecular weight of 555.67 g/mol. Its IUPAC name is [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] propane-1-sulfonate.

Molecular Properties

• Compound Name: [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] propane-1-sulfonate
• PubChem CID: 25119536
• Molecular Formula: C29H34FN3O5S
• Molecular Weight: 555.67 g/mol
• Exact Mass: 555.22
• IUPAC Name: [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] propane-1-sulfonate
• SMILES: CCCS(=O)(=O)Oc1ccc(-c2ccc3c(c2CNc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1
• InChI: InChI=1S/C29H34FN3O5S/c1-7-14-39(35,36)38-20-10-11-22(26(16-20)37-6)21-12-13-24-27(33(5)28(34)29(3,4)32-24)23(21)17-31-25-15-19(30)9-8-18(25)2/h8-13,15-16,31-32H,7,14,17H2,1-6H3
• InChIKey: VQXPARLSUPIDIW-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.67
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] propane-1-sulfonate (CID 25119536) is [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] propane-1-sulfonate.

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

The canonical SMILES for [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(-c2ccc3c(c2CNc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1.

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

The InChIKey is VQXPARLSUPIDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O5S/c1-7-14-39(35,36)38-20-10-11-22(26(16-20)37-6)21-12-13-24-27(33(5)28(34)29(3,4)32-24)23(21)17-31-25-15-19(30)9-8-18(25)2/h8-13,15-16,31-32H,7,14,17H2,1-6H3.

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

[4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] propane-1-sulfonate has a molecular weight of 555.67 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] propane-1-sulfonate is sourced from PubChem (CID 25119536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).