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

C36H40FN3O6S — CID 25119537

IUPAC[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-(benzylamino)propane-1-sulfonate
SMILESCOc1cc(OS(=O)(=O)CCCNCc2ccccc2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C36H40FN3O6S/c1-24-12-13-26(37)20-32(24)45-23-30-28(16-17-31-34(30)40(4)35(41)36(2,3)39-31)29-15-14-27(21-33(29)44-5)46-47(42,43)19-9-18-38-22-25-10-7-6-8-11-25/h6-8,10-17,20-21,38-39H,9,18-19,22-23H2,1-5H3
InChIKeyZROMEIRTRUJQRY-UHFFFAOYSA-N
MW661.80 g/mol
LogP6.44
Rot. Bonds13

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

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-(benzylamino)propane-1-sulfonate (PubChem CID 25119537) has the molecular formula C36H40FN3O6S and a molecular weight of 661.80 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-(benzylamino)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-(benzylamino)propane-1-sulfonate
PubChem CID25119537
Molecular FormulaC36H40FN3O6S
Molecular Weight661.80 g/mol
Exact Mass661.26
IUPAC Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-(benzylamino)propane-1-sulfonate
SMILESCOc1cc(OS(=O)(=O)CCCNCc2ccccc2)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C36H40FN3O6S/c1-24-12-13-26(37)20-32(24)45-23-30-28(16-17-31-34(30)40(4)35(41)36(2,3)39-31)29-15-14-27(21-33(29)44-5)46-47(42,43)19-9-18-38-22-25-10-7-6-8-11-25/h6-8,10-17,20-21,38-39H,9,18-19,22-23H2,1-5H3
InChIKeyZROMEIRTRUJQRY-UHFFFAOYSA-N
XLogP6.44
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-(benzylamino)propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(benzylamino)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-(benzylamino)propane-1-sulfonate (CID 25119537) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-(benzylamino)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-(benzylamino)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-(benzylamino)propane-1-sulfonate is COc1cc(OS(=O)(=O)CCCNCc2ccccc2)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-(benzylamino)propane-1-sulfonate?
The InChIKey is ZROMEIRTRUJQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN3O6S/c1-24-12-13-26(37)20-32(24)45-23-30-28(16-17-31-34(30)40(4)35(41)36(2,3)39-31)29-15-14-27(21-33(29)44-5)46-47(42,43)19-9-18-38-22-25-10-7-6-8-11-25/h6-8,10-17,20-21,38-39H,9,18-19,22-23H2,1-5H3.
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-(benzylamino)propane-1-sulfonate?
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-(benzylamino)propane-1-sulfonate has a molecular weight of 661.80 g/mol, XLogP of 6.44, 13 rotatable bonds, 2 hydrogen bond donors, and 8 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-(benzylamino)propane-1-sulfonate is sourced from PubChem (CID 25119537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).