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

C32H40FN3O6S — CID 25119538

IUPAC[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-(propylamino)propane-1-sulfonate
SMILESCCCNCCCS(=O)(=O)Oc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1
InChIInChI=1S/C32H40FN3O6S/c1-7-15-34-16-8-17-43(38,39)42-23-11-12-25(29(19-23)40-6)24-13-14-27-30(36(5)31(37)32(3,4)35-27)26(24)20-41-28-18-22(33)10-9-21(28)2/h9-14,18-19,34-35H,7-8,15-17,20H2,1-6H3
InChIKeyJRVCMHYLVWAKSO-UHFFFAOYSA-N
MW613.75 g/mol
LogP5.65
Rot. Bonds13

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

[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-(propylamino)propane-1-sulfonate (PubChem CID 25119538) has the molecular formula C32H40FN3O6S and a molecular weight of 613.75 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-(propylamino)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-(propylamino)propane-1-sulfonate
PubChem CID25119538
Molecular FormulaC32H40FN3O6S
Molecular Weight613.75 g/mol
Exact Mass613.26
IUPAC Name[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-(propylamino)propane-1-sulfonate
SMILESCCCNCCCS(=O)(=O)Oc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1
InChIInChI=1S/C32H40FN3O6S/c1-7-15-34-16-8-17-43(38,39)42-23-11-12-25(29(19-23)40-6)24-13-14-27-30(36(5)31(37)32(3,4)35-27)26(24)20-41-28-18-22(33)10-9-21(28)2/h9-14,18-19,34-35H,7-8,15-17,20H2,1-6H3
InChIKeyJRVCMHYLVWAKSO-UHFFFAOYSA-N
XLogP5.65
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.75
LogP ≤ 55.65
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'}

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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-(propylamino)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-(propylamino)propane-1-sulfonate (CID 25119538) is [4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-(propylamino)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-(propylamino)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-(propylamino)propane-1-sulfonate is CCCNCCCS(=O)(=O)Oc1ccc(-c2ccc3c(c2COc2cc(F)ccc2C)N(C)C(=O)C(C)(C)N3)c(OC)c1.
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-(propylamino)propane-1-sulfonate?
The InChIKey is JRVCMHYLVWAKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O6S/c1-7-15-34-16-8-17-43(38,39)42-23-11-12-25(29(19-23)40-6)24-13-14-27-30(36(5)31(37)32(3,4)35-27)26(24)20-41-28-18-22(33)10-9-21(28)2/h9-14,18-19,34-35H,7-8,15-17,20H2,1-6H3.
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-(propylamino)propane-1-sulfonate?
[4-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-3-oxo-1H-quinoxalin-6-yl]-3-methoxyphenyl] 3-(propylamino)propane-1-sulfonate has a molecular weight of 613.75 g/mol, XLogP of 5.65, 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-(propylamino)propane-1-sulfonate is sourced from PubChem (CID 25119538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).