4-[8-[[3-methoxy-5-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]benzonitrile

C25H23N5O3 — CID 91444856

IUPAC4-[8-[[3-methoxy-5-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]benzonitrile
SMILESCOc1cc(C=C2OCCN3C2=NOC3(C)c2ccc(C#N)cc2)cc(-n2cnc(C)c2)c1
InChIInChI=1S/C25H23N5O3/c1-17-15-29(16-27-17)21-10-19(11-22(13-21)31-3)12-23-24-28-33-25(2,30(24)8-9-32-23)20-6-4-18(14-26)5-7-20/h4-7,10-13,15-16H,8-9H2,1-3H3
InChIKeyFSCGNTNIUMSTNV-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.95
Rot. Bonds4

About 4-[8-[[3-methoxy-5-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]benzonitrile

4-[8-[[3-methoxy-5-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]benzonitrile (PubChem CID 91444856) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-[8-[[3-methoxy-5-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[8-[[3-methoxy-5-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]benzonitrile
PubChem CID91444856
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name4-[8-[[3-methoxy-5-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]benzonitrile
SMILESCOc1cc(C=C2OCCN3C2=NOC3(C)c2ccc(C#N)cc2)cc(-n2cnc(C)c2)c1
InChIInChI=1S/C25H23N5O3/c1-17-15-29(16-27-17)21-10-19(11-22(13-21)31-3)12-23-24-28-33-25(2,30(24)8-9-32-23)20-6-4-18(14-26)5-7-20/h4-7,10-13,15-16H,8-9H2,1-3H3
InChIKeyFSCGNTNIUMSTNV-UHFFFAOYSA-N
XLogP3.95
TPSA84.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[3-methoxy-5-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]benzonitrile?
The IUPAC name of 4-[8-[[3-methoxy-5-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]benzonitrile (CID 91444856) is 4-[8-[[3-methoxy-5-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]benzonitrile.
What is the SMILES notation for 4-[8-[[3-methoxy-5-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]benzonitrile?
The canonical SMILES for 4-[8-[[3-methoxy-5-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]benzonitrile is COc1cc(C=C2OCCN3C2=NOC3(C)c2ccc(C#N)cc2)cc(-n2cnc(C)c2)c1.
What is the InChIKey of 4-[8-[[3-methoxy-5-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]benzonitrile?
The InChIKey is FSCGNTNIUMSTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-17-15-29(16-27-17)21-10-19(11-22(13-21)31-3)12-23-24-28-33-25(2,30(24)8-9-32-23)20-6-4-18(14-26)5-7-20/h4-7,10-13,15-16H,8-9H2,1-3H3.
What are the key properties of 4-[8-[[3-methoxy-5-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]benzonitrile?
4-[8-[[3-methoxy-5-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]benzonitrile has a molecular weight of 441.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[3-methoxy-5-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]benzonitrile is sourced from PubChem (CID 91444856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).