6,7-difluoro-N-(4-methoxyphenyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-amine

C16H13F2N3O3 — CID 135476481

IUPAC6,7-difluoro-N-(4-methoxyphenyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-amine
SMILESCOc1ccc(Nc2c(C)[n+]([O-])c3cc(F)c(F)cc3[n+]2[O-])cc1
InChIInChI=1S/C16H13F2N3O3/c1-9-16(19-10-3-5-11(24-2)6-4-10)21(23)15-8-13(18)12(17)7-14(15)20(9)22/h3-8,19H,1-2H3
InChIKeyMAPFMDXCUDPWNR-UHFFFAOYSA-N
MW333.29 g/mol
LogP2.45
Rot. Bonds3

About 6,7-difluoro-N-(4-methoxyphenyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-amine

6,7-difluoro-N-(4-methoxyphenyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-amine (PubChem CID 135476481) has the molecular formula C16H13F2N3O3 and a molecular weight of 333.29 g/mol. Its IUPAC name is 6,7-difluoro-N-(4-methoxyphenyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-amine.

Molecular Properties

Compound Name6,7-difluoro-N-(4-methoxyphenyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-amine
PubChem CID135476481
Molecular FormulaC16H13F2N3O3
Molecular Weight333.29 g/mol
Exact Mass333.09
IUPAC Name6,7-difluoro-N-(4-methoxyphenyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-amine
SMILESCOc1ccc(Nc2c(C)[n+]([O-])c3cc(F)c(F)cc3[n+]2[O-])cc1
InChIInChI=1S/C16H13F2N3O3/c1-9-16(19-10-3-5-11(24-2)6-4-10)21(23)15-8-13(18)12(17)7-14(15)20(9)22/h3-8,19H,1-2H3
InChIKeyMAPFMDXCUDPWNR-UHFFFAOYSA-N
XLogP2.45
TPSA75.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6,7-difluoro-N-(4-methoxyphenyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

3,4,5-trifluoro-N-(4-methoxyphenyl)aniline
CID 52951070
3,5-difluoro-1-N-(4-methoxyphenyl)benzene-1,2-diamine
CID 113325112
5-fluoro-N-(4-methoxyphenyl)-2-nitroaniline
CID 18994149
4-N-(4-methoxyphenyl)-2-methylbenzene-1,4-diamine
CID 43436240
4-N-(2-fluorophenyl)-6-N-(4-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112877814
4-N-(2,4-difluorophenyl)-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930755
4-(aminomethyl)-2-fluoro-N-(4-methoxyphenyl)aniline
CID 82295213
N-(4-methoxyphenyl)-3-(2,4,5-trifluorophenyl)-1,2-oxazol-5-amine
CID 174880442
1-N-(4-methoxyphenyl)-4-methylbenzene-1,3-diamine
CID 55130746
3,4,6-trifluoro-5-(4-methoxyanilino)benzene-1,2-dicarbonitrile
CID 23088249
N-(4-methoxyphenyl)-4-[1,2,2-tris[4-(4-methoxyanilino)phenyl]ethenyl]aniline
CID 101376712
6-fluoro-N-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7086355

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-N-(4-methoxyphenyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-amine?
The IUPAC name of 6,7-difluoro-N-(4-methoxyphenyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-amine (CID 135476481) is 6,7-difluoro-N-(4-methoxyphenyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-amine.
What is the SMILES notation for 6,7-difluoro-N-(4-methoxyphenyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-amine?
The canonical SMILES for 6,7-difluoro-N-(4-methoxyphenyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-amine is COc1ccc(Nc2c(C)[n+]([O-])c3cc(F)c(F)cc3[n+]2[O-])cc1.
What is the InChIKey of 6,7-difluoro-N-(4-methoxyphenyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-amine?
The InChIKey is MAPFMDXCUDPWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O3/c1-9-16(19-10-3-5-11(24-2)6-4-10)21(23)15-8-13(18)12(17)7-14(15)20(9)22/h3-8,19H,1-2H3.
What are the key properties of 6,7-difluoro-N-(4-methoxyphenyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-amine?
6,7-difluoro-N-(4-methoxyphenyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-amine has a molecular weight of 333.29 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-N-(4-methoxyphenyl)-3-methyl-1,4-dioxidoquinoxaline-1,4-diium-2-amine is sourced from PubChem (CID 135476481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).