(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine

C26H23FN6O8 — CID 172949839

IUPAC(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
SMILESCO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2/C(=N\OC)C2=NOCCO2)c1F
InChIInChI=1S/C26H23FN6O8/c1-34-30-21(25-32-38-13-11-36-25)16-7-3-5-9-18(16)40-23-20(27)24(29-15-28-23)41-19-10-6-4-8-17(19)22(31-35-2)26-33-39-14-12-37-26/h3-10,15H,11-14H2,1-2H3/b30-21+,31-22+
InChIKeyWFBLXTKXDPIPGP-KZOHAVLASA-N
MW566.50 g/mol
LogP3.62
Rot. Bonds10

About (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine

(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine (PubChem CID 172949839) has the molecular formula C26H23FN6O8 and a molecular weight of 566.50 g/mol. Its IUPAC name is (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine.

Molecular Properties

Compound Name(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
PubChem CID172949839
Molecular FormulaC26H23FN6O8
Molecular Weight566.50 g/mol
Exact Mass566.16
IUPAC Name(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
SMILESCO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2/C(=N\OC)C2=NOCCO2)c1F
InChIInChI=1S/C26H23FN6O8/c1-34-30-21(25-32-38-13-11-36-25)16-7-3-5-9-18(16)40-23-20(27)24(29-15-28-23)41-19-10-6-4-8-17(19)22(31-35-2)26-33-39-14-12-37-26/h3-10,15H,11-14H2,1-2H3/b30-21+,31-22+
InChIKeyWFBLXTKXDPIPGP-KZOHAVLASA-N
XLogP3.62
TPSA149.06 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.50
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine with MolForge

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Related Compounds

Fluoxastrobin
CID 11048796
(E)-Fluoxastrobin
CID 53395436
Fluoxastrobin, (Z)-
CID 9804219
CID 139596296
CID 139596296
1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methylmethanimine
CID 10275184
(E)-1-[2-(5,6-difluoropyrimidin-4-yl)oxyphenyl]-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-N-methoxymethanimine
CID 11057201
(E)-1-[2-[4-(1,3-difluoropropan-2-yloxy)pyrimidin-2-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine
CID 11133303
methyl (2Z)-2-[2-[5-fluoro-6-(3-fluorophenoxy)pyrimidin-4-yl]oxyphenyl]-2-methoxyiminoacetate
CID 11189203
(2Z)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-2-methoxyimino-N-methylacetamide
CID 15835089
(E)-1-(5,6-dihydro-1,4,2-oxathiazin-3-yl)-1-[2-(5-fluoro-6-phenoxypyrimidin-4-yl)oxyphenyl]-N-methoxymethanimine
CID 15869675
(2Z)-2-(fluoromethoxyimino)-2-[2-[5-fluoro-6-(2-methylphenoxy)pyrimidin-4-yl]oxyphenyl]-N-methylacetamide
CID 20595450
(Z)-1-(5,6-dihydro-2H-1,2,4-oxadiazin-3-yl)-1-[2-[6-(2-ethenylphenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine
CID 20666314

Frequently Asked Questions

What is the IUPAC name of (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine?
The IUPAC name of (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine (CID 172949839) is (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine.
What is the SMILES notation for (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine?
The canonical SMILES for (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine is CO/N=C(/C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2/C(=N\OC)C2=NOCCO2)c1F.
What is the InChIKey of (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine?
The InChIKey is WFBLXTKXDPIPGP-KZOHAVLASA-N. The full InChI is InChI=1S/C26H23FN6O8/c1-34-30-21(25-32-38-13-11-36-25)16-7-3-5-9-18(16)40-23-20(27)24(29-15-28-23)41-19-10-6-4-8-17(19)22(31-35-2)26-33-39-14-12-37-26/h3-10,15H,11-14H2,1-2H3/b30-21+,31-22+.
What are the key properties of (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine?
(E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine has a molecular weight of 566.50 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-1-[2-[6-[2-[(E)-C-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxycarbonimidoyl]phenoxy]-5-fluoropyrimidin-4-yl]oxyphenyl]-N-methoxymethanimine is sourced from PubChem (CID 172949839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).