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

C34H45FN4O6S — CID 25119879

IUPAC[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-[2-(dimethylamino)ethyl-methylamino]propane-1-sulfonate
SMILESCOc1cc(OS(=O)(=O)CCCN(C)CCN(C)C)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C34H45FN4O6S/c1-23-10-11-24(35)20-30(23)44-22-28-26(14-15-29-32(28)39(7)33(40)34(2,3)36-29)27-13-12-25(21-31(27)43-8)45-46(41,42)19-9-16-38(6)18-17-37(4)5/h10-15,20-21,36H,9,16-19,22H2,1-8H3
InChIKeySLJDOGWTKUMAGN-UHFFFAOYSA-N
MW656.82 g/mol
LogP5.15
Rot. Bonds14

About [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-[2-(dimethylamino)ethyl-methylamino]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)ethyl-methylamino]propane-1-sulfonate (PubChem CID 25119879) has the molecular formula C34H45FN4O6S and a molecular weight of 656.82 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)ethyl-methylamino]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)ethyl-methylamino]propane-1-sulfonate
PubChem CID25119879
Molecular FormulaC34H45FN4O6S
Molecular Weight656.82 g/mol
Exact Mass656.30
IUPAC Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-[2-(dimethylamino)ethyl-methylamino]propane-1-sulfonate
SMILESCOc1cc(OS(=O)(=O)CCCN(C)CCN(C)C)ccc1-c1ccc2c(c1COc1cc(F)ccc1C)N(C)C(=O)C(C)(C)N2
InChIInChI=1S/C34H45FN4O6S/c1-23-10-11-24(35)20-30(23)44-22-28-26(14-15-29-32(28)39(7)33(40)34(2,3)36-29)27-13-12-25(21-31(27)43-8)45-46(41,42)19-9-16-38(6)18-17-37(4)5/h10-15,20-21,36H,9,16-19,22H2,1-8H3
InChIKeySLJDOGWTKUMAGN-UHFFFAOYSA-N
XLogP5.15
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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)ethyl-methylamino]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)ethyl-methylamino]propane-1-sulfonate (CID 25119879) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-[2-(dimethylamino)ethyl-methylamino]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)ethyl-methylamino]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)ethyl-methylamino]propane-1-sulfonate is COc1cc(OS(=O)(=O)CCCN(C)CCN(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)ethyl-methylamino]propane-1-sulfonate?
The InChIKey is SLJDOGWTKUMAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN4O6S/c1-23-10-11-24(35)20-30(23)44-22-28-26(14-15-29-32(28)39(7)33(40)34(2,3)36-29)27-13-12-25(21-31(27)43-8)45-46(41,42)19-9-16-38(6)18-17-37(4)5/h10-15,20-21,36H,9,16-19,22H2,1-8H3.
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)ethyl-methylamino]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)ethyl-methylamino]propane-1-sulfonate has a molecular weight of 656.82 g/mol, XLogP of 5.15, 14 rotatable bonds, 1 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)ethyl-methylamino]propane-1-sulfonate is sourced from PubChem (CID 25119879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).