methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate

C26H25FN4O5 — CID 90242856

IUPACmethyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate
SMILESCOC(=O)C1(c2cc(C)cc(F)c2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)OCCN21
InChIInChI=1S/C26H25FN4O5/c1-16-9-19(13-20(27)10-16)26(25(32)34-4)31-7-8-35-23(24(31)29-36-26)12-18-5-6-21(22(11-18)33-3)30-14-17(2)28-15-30/h5-6,9-15H,7-8H2,1-4H3/b23-12-
InChIKeyXPGFREQSDTWINV-FMCGGJTJSA-N
MW492.51 g/mol
LogP3.68
Rot. Bonds5

About methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate

methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate (PubChem CID 90242856) has the molecular formula C26H25FN4O5 and a molecular weight of 492.51 g/mol. Its IUPAC name is methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate.

Molecular Properties

Compound Namemethyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate
PubChem CID90242856
Molecular FormulaC26H25FN4O5
Molecular Weight492.51 g/mol
Exact Mass492.18
IUPAC Namemethyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate
SMILESCOC(=O)C1(c2cc(C)cc(F)c2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)OCCN21
InChIInChI=1S/C26H25FN4O5/c1-16-9-19(13-20(27)10-16)26(25(32)34-4)31-7-8-35-23(24(31)29-36-26)12-18-5-6-21(22(11-18)33-3)30-14-17(2)28-15-30/h5-6,9-15H,7-8H2,1-4H3/b23-12-
InChIKeyXPGFREQSDTWINV-FMCGGJTJSA-N
XLogP3.68
TPSA87.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate?
The IUPAC name of methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate (CID 90242856) is methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate.
What is the SMILES notation for methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate?
The canonical SMILES for methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate is COC(=O)C1(c2cc(C)cc(F)c2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)OCCN21.
What is the InChIKey of methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate?
The InChIKey is XPGFREQSDTWINV-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H25FN4O5/c1-16-9-19(13-20(27)10-16)26(25(32)34-4)31-7-8-35-23(24(31)29-36-26)12-18-5-6-21(22(11-18)33-3)30-14-17(2)28-15-30/h5-6,9-15H,7-8H2,1-4H3/b23-12-.
What are the key properties of methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate?
methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate has a molecular weight of 492.51 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine-3-carboxylate is sourced from PubChem (CID 90242856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).