[(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]oxazin-3-yl]methanol

C25H25FN4O4 — CID 90242855

IUPAC[(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]oxazin-3-yl]methanol
SMILESCOc1cc(/C=C2\OCCN3C2=NOC3(CO)c2cc(C)cc(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H25FN4O4/c1-16-8-19(12-20(26)9-16)25(14-31)30-6-7-33-23(24(30)28-34-25)11-18-4-5-21(22(10-18)32-3)29-13-17(2)27-15-29/h4-5,8-13,15,31H,6-7,14H2,1-3H3/b23-11-
InChIKeyNWNJTELXWNULBV-KSEXSDGBSA-N
MW464.50 g/mol
LogP3.50
Rot. Bonds5

About [(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]oxazin-3-yl]methanol

[(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]oxazin-3-yl]methanol (PubChem CID 90242855) has the molecular formula C25H25FN4O4 and a molecular weight of 464.50 g/mol. Its IUPAC name is [(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]oxazin-3-yl]methanol.

Molecular Properties

Compound Name[(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]oxazin-3-yl]methanol
PubChem CID90242855
Molecular FormulaC25H25FN4O4
Molecular Weight464.50 g/mol
Exact Mass464.19
IUPAC Name[(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]oxazin-3-yl]methanol
SMILESCOc1cc(/C=C2\OCCN3C2=NOC3(CO)c2cc(C)cc(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H25FN4O4/c1-16-8-19(12-20(26)9-16)25(14-31)30-6-7-33-23(24(30)28-34-25)11-18-4-5-21(22(10-18)32-3)29-13-17(2)27-15-29/h4-5,8-13,15,31H,6-7,14H2,1-3H3/b23-11-
InChIKeyNWNJTELXWNULBV-KSEXSDGBSA-N
XLogP3.50
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(8Z)-3-(2,4-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol
CID 58476385
(8E)-3-(3,4-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine
CID 58476528
[(8E)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 46199883
[(8E)-3-(3-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 56946529
4-(4-fluorophenyl)-4-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-pyrimido[2,1-c][1,4]oxazin-2-one
CID 74394683
[6,6-difluoro-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,7-dihydro-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 75145981
[(8E)-3-(2,5-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 46200043
[(8E)-8-[[3-methoxy-4-(5-methyl-4H-pyrimidin-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol
CID 143987921
[8-[[3-fluoro-5-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3-fluoro-5-methylphenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 91233499
[8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-[4-(pentafluoro-λ6-sulfanyl)oxyphenyl]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 75147485
[(6S)-3-(3-fluoro-5-methylphenyl)-8-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6-methyl-5,6-dihydro-[1,2,4]oxadiazolo[4,3-d][1,4]oxazepin-3-yl]methanol
CID 58531202
2-[[(3S,8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methylamino]ethanol
CID 56946312

Frequently Asked Questions

What is the IUPAC name of [(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]oxazin-3-yl]methanol?
The IUPAC name of [(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]oxazin-3-yl]methanol (CID 90242855) is [(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]oxazin-3-yl]methanol.
What is the SMILES notation for [(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]oxazin-3-yl]methanol?
The canonical SMILES for [(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]oxazin-3-yl]methanol is COc1cc(/C=C2\OCCN3C2=NOC3(CO)c2cc(C)cc(F)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of [(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]oxazin-3-yl]methanol?
The InChIKey is NWNJTELXWNULBV-KSEXSDGBSA-N. The full InChI is InChI=1S/C25H25FN4O4/c1-16-8-19(12-20(26)9-16)25(14-31)30-6-7-33-23(24(30)28-34-25)11-18-4-5-21(22(10-18)32-3)29-13-17(2)27-15-29/h4-5,8-13,15,31H,6-7,14H2,1-3H3/b23-11-.
What are the key properties of [(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]oxazin-3-yl]methanol?
[(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]oxazin-3-yl]methanol has a molecular weight of 464.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]oxazin-3-yl]methanol is sourced from PubChem (CID 90242855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).