[(8E)-3-(3,5-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

C25H24F2N4O3 — CID 56946629

IUPAC[(8E)-3-(3,5-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
SMILESCOc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24F2N4O3/c1-16-13-30(15-28-16)22-6-5-17(9-23(22)33-2)8-18-4-3-7-31-24(18)29-34-25(31,14-32)19-10-20(26)12-21(27)11-19/h5-6,8-13,15,32H,3-4,7,14H2,1-2H3/b18-8+
InChIKeyIVHPMGRSWKGUQU-QGMBQPNBSA-N
MW466.49 g/mol
LogP4.14
Rot. Bonds5

About [(8E)-3-(3,5-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

[(8E)-3-(3,5-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 (PubChem CID 56946629) has the molecular formula C25H24F2N4O3 and a molecular weight of 466.49 g/mol. Its IUPAC name is [(8E)-3-(3,5-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.

Molecular Properties

Compound Name[(8E)-3-(3,5-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
PubChem CID56946629
Molecular FormulaC25H24F2N4O3
Molecular Weight466.49 g/mol
Exact Mass466.18
IUPAC Name[(8E)-3-(3,5-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
SMILESCOc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24F2N4O3/c1-16-13-30(15-28-16)22-6-5-17(9-23(22)33-2)8-18-4-3-7-31-24(18)29-34-25(31,14-32)19-10-20(26)12-21(27)11-19/h5-6,8-13,15,32H,3-4,7,14H2,1-2H3/b18-8+
InChIKeyIVHPMGRSWKGUQU-QGMBQPNBSA-N
XLogP4.14
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(8E)-3-(3,5-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?
The IUPAC name of [(8E)-3-(3,5-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 56946629) is [(8E)-3-(3,5-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.
What is the SMILES notation for [(8E)-3-(3,5-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?
The canonical SMILES for [(8E)-3-(3,5-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 is COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1.
What is the InChIKey of [(8E)-3-(3,5-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?
The InChIKey is IVHPMGRSWKGUQU-QGMBQPNBSA-N. The full InChI is InChI=1S/C25H24F2N4O3/c1-16-13-30(15-28-16)22-6-5-17(9-23(22)33-2)8-18-4-3-7-31-24(18)29-34-25(31,14-32)19-10-20(26)12-21(27)11-19/h5-6,8-13,15,32H,3-4,7,14H2,1-2H3/b18-8+.
What are the key properties of [(8E)-3-(3,5-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?
[(8E)-3-(3,5-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 has a molecular weight of 466.49 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8E)-3-(3,5-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 is sourced from PubChem (CID 56946629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).