[(8E)-3-(4-fluorophenyl)-8-[(3-methoxy-4-pyridazin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol

C25H23FN4O3 — CID 58476524

IUPAC[(8E)-3-(4-fluorophenyl)-8-[(3-methoxy-4-pyridazin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
SMILESCOc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(F)cc2)ccc1-c1ccnnc1
InChIInChI=1S/C25H23FN4O3/c1-32-23-14-17(4-9-22(23)19-10-11-27-28-15-19)13-18-3-2-12-30-24(18)29-33-25(30,16-31)20-5-7-21(26)8-6-20/h4-11,13-15,31H,2-3,12,16H2,1H3/b18-13+
InChIKeyIRKDTSIZLMERTN-QGOAFFKASA-N
MW446.48 g/mol
LogP3.96
Rot. Bonds5

About [(8E)-3-(4-fluorophenyl)-8-[(3-methoxy-4-pyridazin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol

[(8E)-3-(4-fluorophenyl)-8-[(3-methoxy-4-pyridazin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol (PubChem CID 58476524) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is [(8E)-3-(4-fluorophenyl)-8-[(3-methoxy-4-pyridazin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol.

Molecular Properties

Compound Name[(8E)-3-(4-fluorophenyl)-8-[(3-methoxy-4-pyridazin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
PubChem CID58476524
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC Name[(8E)-3-(4-fluorophenyl)-8-[(3-methoxy-4-pyridazin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol
SMILESCOc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(F)cc2)ccc1-c1ccnnc1
InChIInChI=1S/C25H23FN4O3/c1-32-23-14-17(4-9-22(23)19-10-11-27-28-15-19)13-18-3-2-12-30-24(18)29-33-25(30,16-31)20-5-7-21(26)8-6-20/h4-11,13-15,31H,2-3,12,16H2,1H3/b18-13+
InChIKeyIRKDTSIZLMERTN-QGOAFFKASA-N
XLogP3.96
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(8E)-3-(4-fluorophenyl)-8-[(3-methoxy-4-pyridazin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
The IUPAC name of [(8E)-3-(4-fluorophenyl)-8-[(3-methoxy-4-pyridazin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol (CID 58476524) is [(8E)-3-(4-fluorophenyl)-8-[(3-methoxy-4-pyridazin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol.
What is the SMILES notation for [(8E)-3-(4-fluorophenyl)-8-[(3-methoxy-4-pyridazin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
The canonical SMILES for [(8E)-3-(4-fluorophenyl)-8-[(3-methoxy-4-pyridazin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol is COc1cc(/C=C2\CCCN3C2=NOC3(CO)c2ccc(F)cc2)ccc1-c1ccnnc1.
What is the InChIKey of [(8E)-3-(4-fluorophenyl)-8-[(3-methoxy-4-pyridazin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
The InChIKey is IRKDTSIZLMERTN-QGOAFFKASA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-32-23-14-17(4-9-22(23)19-10-11-27-28-15-19)13-18-3-2-12-30-24(18)29-33-25(30,16-31)20-5-7-21(26)8-6-20/h4-11,13-15,31H,2-3,12,16H2,1H3/b18-13+.
What are the key properties of [(8E)-3-(4-fluorophenyl)-8-[(3-methoxy-4-pyridazin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol?
[(8E)-3-(4-fluorophenyl)-8-[(3-methoxy-4-pyridazin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol has a molecular weight of 446.48 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(8E)-3-(4-fluorophenyl)-8-[(3-methoxy-4-pyridazin-4-ylphenyl)methylidene]-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]pyridin-3-yl]methanol is sourced from PubChem (CID 58476524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).