2-(6,7-dimethoxyquinolin-4-yl)oxy-N'-[6-(4-fluorophenyl)-1,2,4-triazin-3-yl]acetohydrazide

C22H19FN6O4 — CID 86704148

IUPAC2-(6,7-dimethoxyquinolin-4-yl)oxy-N'-[6-(4-fluorophenyl)-1,2,4-triazin-3-yl]acetohydrazide
SMILESCOc1cc2nccc(OCC(=O)NNc3ncc(-c4ccc(F)cc4)nn3)c2cc1OC
InChIInChI=1S/C22H19FN6O4/c1-31-19-9-15-16(10-20(19)32-2)24-8-7-18(15)33-12-21(30)27-29-22-25-11-17(26-28-22)13-3-5-14(23)6-4-13/h3-11H,12H2,1-2H3,(H,27,30)(H,25,28,29)
InChIKeyYOBBISGVCKYENJ-UHFFFAOYSA-N
MW450.43 g/mol
LogP2.77
Rot. Bonds8

About 2-(6,7-dimethoxyquinolin-4-yl)oxy-N'-[6-(4-fluorophenyl)-1,2,4-triazin-3-yl]acetohydrazide

2-(6,7-dimethoxyquinolin-4-yl)oxy-N'-[6-(4-fluorophenyl)-1,2,4-triazin-3-yl]acetohydrazide (PubChem CID 86704148) has the molecular formula C22H19FN6O4 and a molecular weight of 450.43 g/mol. Its IUPAC name is 2-(6,7-dimethoxyquinolin-4-yl)oxy-N'-[6-(4-fluorophenyl)-1,2,4-triazin-3-yl]acetohydrazide.

Molecular Properties

Compound Name2-(6,7-dimethoxyquinolin-4-yl)oxy-N'-[6-(4-fluorophenyl)-1,2,4-triazin-3-yl]acetohydrazide
PubChem CID86704148
Molecular FormulaC22H19FN6O4
Molecular Weight450.43 g/mol
Exact Mass450.15
IUPAC Name2-(6,7-dimethoxyquinolin-4-yl)oxy-N'-[6-(4-fluorophenyl)-1,2,4-triazin-3-yl]acetohydrazide
SMILESCOc1cc2nccc(OCC(=O)NNc3ncc(-c4ccc(F)cc4)nn3)c2cc1OC
InChIInChI=1S/C22H19FN6O4/c1-31-19-9-15-16(10-20(19)32-2)24-8-7-18(15)33-12-21(30)27-29-22-25-11-17(26-28-22)13-3-5-14(23)6-4-13/h3-11H,12H2,1-2H3,(H,27,30)(H,25,28,29)
InChIKeyYOBBISGVCKYENJ-UHFFFAOYSA-N
XLogP2.77
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[6-methoxy-7-(2-methoxyethoxy)quinazolin-4-yl]oxypyrazol-1-yl]-N-(3-methoxyphenyl)acetamide
CID 57398330
n-(1-Methylpyrazol-4-yl)-2-[4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl]acetamide
CID 11589811
n-(1-Ethylpyrazol-4-yl)-2-[4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl]acetamide
CID 11590120
US9730937, Example 252
CID 56954309
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide
CID 134132950
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
CID 134133706
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperidin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
CID 134134833
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide
CID 134143266
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
CID 134144241
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
CID 134144757
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-4-methyl-5-oxo-1-phenyl-1,2,4-triazole-3-carboxamide
CID 134146343
N-[3-fluoro-4-[6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-(3-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazole-3-carboxamide
CID 134147040

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxyquinolin-4-yl)oxy-N'-[6-(4-fluorophenyl)-1,2,4-triazin-3-yl]acetohydrazide?
The IUPAC name of 2-(6,7-dimethoxyquinolin-4-yl)oxy-N'-[6-(4-fluorophenyl)-1,2,4-triazin-3-yl]acetohydrazide (CID 86704148) is 2-(6,7-dimethoxyquinolin-4-yl)oxy-N'-[6-(4-fluorophenyl)-1,2,4-triazin-3-yl]acetohydrazide.
What is the SMILES notation for 2-(6,7-dimethoxyquinolin-4-yl)oxy-N'-[6-(4-fluorophenyl)-1,2,4-triazin-3-yl]acetohydrazide?
The canonical SMILES for 2-(6,7-dimethoxyquinolin-4-yl)oxy-N'-[6-(4-fluorophenyl)-1,2,4-triazin-3-yl]acetohydrazide is COc1cc2nccc(OCC(=O)NNc3ncc(-c4ccc(F)cc4)nn3)c2cc1OC.
What is the InChIKey of 2-(6,7-dimethoxyquinolin-4-yl)oxy-N'-[6-(4-fluorophenyl)-1,2,4-triazin-3-yl]acetohydrazide?
The InChIKey is YOBBISGVCKYENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O4/c1-31-19-9-15-16(10-20(19)32-2)24-8-7-18(15)33-12-21(30)27-29-22-25-11-17(26-28-22)13-3-5-14(23)6-4-13/h3-11H,12H2,1-2H3,(H,27,30)(H,25,28,29).
What are the key properties of 2-(6,7-dimethoxyquinolin-4-yl)oxy-N'-[6-(4-fluorophenyl)-1,2,4-triazin-3-yl]acetohydrazide?
2-(6,7-dimethoxyquinolin-4-yl)oxy-N'-[6-(4-fluorophenyl)-1,2,4-triazin-3-yl]acetohydrazide has a molecular weight of 450.43 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxyquinolin-4-yl)oxy-N'-[6-(4-fluorophenyl)-1,2,4-triazin-3-yl]acetohydrazide is sourced from PubChem (CID 86704148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).