[(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

C25H24F2N4O3 — CID 46200043

IUPAC[(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
SMILESCOc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cc(F)ccc2F)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24F2N4O3/c1-16-13-30(15-28-16)22-8-5-17(11-23(22)33-2)10-18-4-3-9-31-24(18)29-34-25(31,14-32)20-12-19(26)6-7-21(20)27/h5-8,10-13,15,32H,3-4,9,14H2,1-2H3/b18-10+
InChIKeyWTTOFUCZPBHEMB-VCHYOVAHSA-N
MW466.49 g/mol
LogP4.14
Rot. Bonds5

About [(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

[(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 (PubChem CID 46200043) has the molecular formula C25H24F2N4O3 and a molecular weight of 466.49 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID46200043
Molecular FormulaC25H24F2N4O3
Molecular Weight466.49 g/mol
Exact Mass466.18
IUPAC Name[(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
SMILESCOc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cc(F)ccc2F)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H24F2N4O3/c1-16-13-30(15-28-16)22-8-5-17(11-23(22)33-2)10-18-4-3-9-31-24(18)29-34-25(31,14-32)20-12-19(26)6-7-21(20)27/h5-8,10-13,15,32H,3-4,9,14H2,1-2H3/b18-10+
InChIKeyWTTOFUCZPBHEMB-VCHYOVAHSA-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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Related Compounds

[(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
methyl (3S,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]pyridine-3-carboxylate
CID 46198953
[8-[[3-fluoro-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 75171854
1-[(3S)-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]-N,N-dimethylmethanamine
CID 123983738
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
[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
methyl N-[[(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]methyl]-N-methylcarbamate
CID 58476482
(8'Z)-6-fluoro-8'-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]spiro[1,2-dihydroindene-3,3'-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridine]
CID 59502188
[(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
[8-[(4-fluoro-3-methoxyphenyl)methylidene]-3-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
CID 76798096
1-[(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]ethanone
CID 56946206

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2cc(F)ccc2F)ccc1-n1cnc(C)c1.
What is the InChIKey of [(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?
The InChIKey is WTTOFUCZPBHEMB-VCHYOVAHSA-N. The full InChI is InChI=1S/C25H24F2N4O3/c1-16-13-30(15-28-16)22-8-5-17(11-23(22)33-2)10-18-4-3-9-31-24(18)29-34-25(31,14-32)20-12-19(26)6-7-21(20)27/h5-8,10-13,15,32H,3-4,9,14H2,1-2H3/b18-10+.
What are the key properties of [(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?
[(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 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-(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 is sourced from PubChem (CID 46200043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).