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

C26H25FN4O3 — CID 56946206

About 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

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 (PubChem CID 56946206) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 56946206
• Molecular Formula: C26H25FN4O3
• Molecular Weight: 460.51 g/mol
• Exact Mass: 460.19
• IUPAC Name: 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
• SMILES: COc1cc(/C=C2\CCCN3C2=NO[C@]3(C(C)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H25FN4O3/c1-17-15-30(16-28-17)23-11-6-19(14-24(23)33-3)13-20-5-4-12-31-25(20)29-34-26(31,18(2)32)21-7-9-22(27)10-8-21/h6-11,13-16H,4-5,12H2,1-3H3/b20-13+/t26-/m1/s1
• InChIKey: MGWYZMOCROJKKI-MMINWYLUSA-N
• XLogP: 4.59
• TPSA: 68.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.51
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(/C=C2\CCCN3C2=NO[C@]3(C(C)=O)c2ccc(F)cc2)ccc1-n1cnc(C)c1.

What is the InChIKey of 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?

The InChIKey is MGWYZMOCROJKKI-MMINWYLUSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-17-15-30(16-28-17)23-11-6-19(14-24(23)33-3)13-20-5-4-12-31-25(20)29-34-26(31,18(2)32)21-7-9-22(27)10-8-21/h6-11,13-16H,4-5,12H2,1-3H3/b20-13+/t26-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 460.51 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 56946206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).