2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide

C19H17FN6O2 — CID 122594287

IUPAC2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide
SMILESCc1nnc(-c2ccc(CNC(=O)CO/N=C/c3ccc([18F])cc3)cc2)nn1
InChIInChI=1S/C19H17FN6O2/c1-13-23-25-19(26-24-13)16-6-2-14(3-7-16)10-21-18(27)12-28-22-11-15-4-8-17(20)9-5-15/h2-9,11H,10,12H2,1H3,(H,21,27)/b22-11+/i20-1
InChIKeyWKWNDAGDNHUBJJ-MNJFPFFJSA-N
MW379.39 g/mol
LogP2.05
Rot. Bonds7

About 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide

2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide (PubChem CID 122594287) has the molecular formula C19H17FN6O2 and a molecular weight of 379.39 g/mol. Its IUPAC name is 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide
PubChem CID122594287
Molecular FormulaC19H17FN6O2
Molecular Weight379.39 g/mol
Exact Mass379.14
IUPAC Name2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide
SMILESCc1nnc(-c2ccc(CNC(=O)CO/N=C/c3ccc([18F])cc3)cc2)nn1
InChIInChI=1S/C19H17FN6O2/c1-13-23-25-19(26-24-13)16-6-2-14(3-7-16)10-21-18(27)12-28-22-11-15-4-8-17(20)9-5-15/h2-9,11H,10,12H2,1H3,(H,21,27)/b22-11+/i20-1
InChIKeyWKWNDAGDNHUBJJ-MNJFPFFJSA-N
XLogP2.05
TPSA102.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methyl]acetamide;2-methylpropane
CID 172966799
N-[(4-methoxyphenyl)methyl]-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705410
2-methyl-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]propanamide
CID 139307179
[4-[(E)-[2-[[4-(1-methyl-4a,5,6,7,8,9,10,10a-octahydrocycloocta[d]pyridazin-4-yl)phenyl]methylamino]-2-oxoethoxy]iminomethyl]phenyl] thiohypofluorite
CID 167282063
N-[(4-fluorophenyl)methyl]-2-[2-(4-fluorophenyl)-6-methylpyrimidin-4-yl]oxyacetamide
CID 53136960
4-methyl-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]benzamide
CID 167282073
2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-phenylacetamide
CID 47096591
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]propanamide
CID 138454883
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]propanamide
CID 138393281
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]propanamide
CID 138393283
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]propanamide
CID 138454889
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 868947

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide (CID 122594287) is 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide is Cc1nnc(-c2ccc(CNC(=O)CO/N=C/c3ccc([18F])cc3)cc2)nn1.
What is the InChIKey of 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide?
The InChIKey is WKWNDAGDNHUBJJ-MNJFPFFJSA-N. The full InChI is InChI=1S/C19H17FN6O2/c1-13-23-25-19(26-24-13)16-6-2-14(3-7-16)10-21-18(27)12-28-22-11-15-4-8-17(20)9-5-15/h2-9,11H,10,12H2,1H3,(H,21,27)/b22-11+/i20-1.
What are the key properties of 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide?
2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide has a molecular weight of 379.39 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-fluorophenyl)methylideneamino]oxy-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 122594287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).