N-hydroxy-3-[(2E)-1-[hydroxy(oxido)azaniumyl]-3-[2-[hydroxy(oxido)azaniumyl]-4-(trifluoromethyl)anilino]-2-(methylhydrazinylidene)-3-oxopropyl]quinoxalin-6-amine oxide

C19H19F3N8O7 — CID 20844006

IUPACN-hydroxy-3-[(2E)-1-[hydroxy(oxido)azaniumyl]-3-[2-[hydroxy(oxido)azaniumyl]-4-(trifluoromethyl)anilino]-2-(methylhydrazinylidene)-3-oxopropyl]quinoxalin-6-amine oxide
SMILESCN/N=C(/C(=O)Nc1ccc(C(F)(F)F)cc1[NH+]([O-])O)C(c1cnc2ccc([NH+]([O-])O)cc2n1)[NH+]([O-])O
InChIInChI=1S/C19H19F3N8O7/c1-23-27-16(18(31)26-12-4-2-9(19(20,21)22)6-15(12)29(34)35)17(30(36)37)14-8-24-11-5-3-10(28(32)33)7-13(11)25-14/h2-8,17,23,28-30,32,34,36H,1H3,(H,26,31)/b27-16+
InChIKeyMUAZTXXPARBCBQ-JVWAILMASA-N
MW528.40 g/mol
LogP-1.52
Rot. Bonds8

About N-hydroxy-3-[(2E)-1-[hydroxy(oxido)azaniumyl]-3-[2-[hydroxy(oxido)azaniumyl]-4-(trifluoromethyl)anilino]-2-(methylhydrazinylidene)-3-oxopropyl]quinoxalin-6-amine oxide

N-hydroxy-3-[(2E)-1-[hydroxy(oxido)azaniumyl]-3-[2-[hydroxy(oxido)azaniumyl]-4-(trifluoromethyl)anilino]-2-(methylhydrazinylidene)-3-oxopropyl]quinoxalin-6-amine oxide (PubChem CID 20844006) has the molecular formula C19H19F3N8O7 and a molecular weight of 528.40 g/mol. Its IUPAC name is N-hydroxy-3-[(2E)-1-[hydroxy(oxido)azaniumyl]-3-[2-[hydroxy(oxido)azaniumyl]-4-(trifluoromethyl)anilino]-2-(methylhydrazinylidene)-3-oxopropyl]quinoxalin-6-amine oxide.

Molecular Properties

Compound NameN-hydroxy-3-[(2E)-1-[hydroxy(oxido)azaniumyl]-3-[2-[hydroxy(oxido)azaniumyl]-4-(trifluoromethyl)anilino]-2-(methylhydrazinylidene)-3-oxopropyl]quinoxalin-6-amine oxide
PubChem CID20844006
Molecular FormulaC19H19F3N8O7
Molecular Weight528.40 g/mol
Exact Mass528.13
IUPAC NameN-hydroxy-3-[(2E)-1-[hydroxy(oxido)azaniumyl]-3-[2-[hydroxy(oxido)azaniumyl]-4-(trifluoromethyl)anilino]-2-(methylhydrazinylidene)-3-oxopropyl]quinoxalin-6-amine oxide
SMILESCN/N=C(/C(=O)Nc1ccc(C(F)(F)F)cc1[NH+]([O-])O)C(c1cnc2ccc([NH+]([O-])O)cc2n1)[NH+]([O-])O
InChIInChI=1S/C19H19F3N8O7/c1-23-27-16(18(31)26-12-4-2-9(19(20,21)22)6-15(12)29(34)35)17(30(36)37)14-8-24-11-5-3-10(28(32)33)7-13(11)25-14/h2-8,17,23,28-30,32,34,36H,1H3,(H,26,31)/b27-16+
InChIKeyMUAZTXXPARBCBQ-JVWAILMASA-N
XLogP-1.52
TPSA222.46 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.40
LogP ≤ 5-1.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E,3S)-2-(methylhydrazinylidene)-3-nitro-3-(7-nitroquinoxalin-2-yl)-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide
CID 98394095
3-(2-tert-butyl-6-methylanilino)-N-hydroxy-2,3-dioxo-1-quinoxalin-2-ylpropan-1-amine oxide
CID 21142197
7-(trifluoromethyl)quinoxalin-2-amine
CID 21313066
methyl 6-(trifluoromethyl)quinoline-2-carboxylate
CID 82245392
2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 143016974
2,3-dianilino-N-hydroxyquinoxalin-6-amine oxide
CID 21157381
N-butan-2-ylsulfanyl-7-(trifluoromethyl)quinoline-3-carboxamide
CID 87480063
7-(trifluoromethyl)quinolin-3-amine
CID 22326826
3-(chloromethyl)-7-(trifluoromethyl)quinoline
CID 86719502
N-[2-amino-4-(trifluoromethyl)phenyl]acetamide
CID 2779452
(2S)-2-(methylamino)-N-quinolin-3-yl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 59868559
N-[2-fluoro-4-[6-(trifluoromethyl)quinolin-2-yl]phenyl]-2-methylpyrazole-3-carboxamide
CID 137425538

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[(2E)-1-[hydroxy(oxido)azaniumyl]-3-[2-[hydroxy(oxido)azaniumyl]-4-(trifluoromethyl)anilino]-2-(methylhydrazinylidene)-3-oxopropyl]quinoxalin-6-amine oxide?
The IUPAC name of N-hydroxy-3-[(2E)-1-[hydroxy(oxido)azaniumyl]-3-[2-[hydroxy(oxido)azaniumyl]-4-(trifluoromethyl)anilino]-2-(methylhydrazinylidene)-3-oxopropyl]quinoxalin-6-amine oxide (CID 20844006) is N-hydroxy-3-[(2E)-1-[hydroxy(oxido)azaniumyl]-3-[2-[hydroxy(oxido)azaniumyl]-4-(trifluoromethyl)anilino]-2-(methylhydrazinylidene)-3-oxopropyl]quinoxalin-6-amine oxide.
What is the SMILES notation for N-hydroxy-3-[(2E)-1-[hydroxy(oxido)azaniumyl]-3-[2-[hydroxy(oxido)azaniumyl]-4-(trifluoromethyl)anilino]-2-(methylhydrazinylidene)-3-oxopropyl]quinoxalin-6-amine oxide?
The canonical SMILES for N-hydroxy-3-[(2E)-1-[hydroxy(oxido)azaniumyl]-3-[2-[hydroxy(oxido)azaniumyl]-4-(trifluoromethyl)anilino]-2-(methylhydrazinylidene)-3-oxopropyl]quinoxalin-6-amine oxide is CN/N=C(/C(=O)Nc1ccc(C(F)(F)F)cc1[NH+]([O-])O)C(c1cnc2ccc([NH+]([O-])O)cc2n1)[NH+]([O-])O.
What is the InChIKey of N-hydroxy-3-[(2E)-1-[hydroxy(oxido)azaniumyl]-3-[2-[hydroxy(oxido)azaniumyl]-4-(trifluoromethyl)anilino]-2-(methylhydrazinylidene)-3-oxopropyl]quinoxalin-6-amine oxide?
The InChIKey is MUAZTXXPARBCBQ-JVWAILMASA-N. The full InChI is InChI=1S/C19H19F3N8O7/c1-23-27-16(18(31)26-12-4-2-9(19(20,21)22)6-15(12)29(34)35)17(30(36)37)14-8-24-11-5-3-10(28(32)33)7-13(11)25-14/h2-8,17,23,28-30,32,34,36H,1H3,(H,26,31)/b27-16+.
What are the key properties of N-hydroxy-3-[(2E)-1-[hydroxy(oxido)azaniumyl]-3-[2-[hydroxy(oxido)azaniumyl]-4-(trifluoromethyl)anilino]-2-(methylhydrazinylidene)-3-oxopropyl]quinoxalin-6-amine oxide?
N-hydroxy-3-[(2E)-1-[hydroxy(oxido)azaniumyl]-3-[2-[hydroxy(oxido)azaniumyl]-4-(trifluoromethyl)anilino]-2-(methylhydrazinylidene)-3-oxopropyl]quinoxalin-6-amine oxide has a molecular weight of 528.40 g/mol, XLogP of -1.52, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[(2E)-1-[hydroxy(oxido)azaniumyl]-3-[2-[hydroxy(oxido)azaniumyl]-4-(trifluoromethyl)anilino]-2-(methylhydrazinylidene)-3-oxopropyl]quinoxalin-6-amine oxide is sourced from PubChem (CID 20844006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).