[(8E)-8-[[3-methoxy-4-(5-methyl-4H-pyrimidin-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol

C25H23F3N4O4 — CID 143987921

About [(8E)-8-[[3-methoxy-4-(5-methyl-4H-pyrimidin-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol

[(8E)-8-[[3-methoxy-4-(5-methyl-4H-pyrimidin-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol (PubChem CID 143987921) has the molecular formula C25H23F3N4O4 and a molecular weight of 500.48 g/mol. Its IUPAC name is [(8E)-8-[[3-methoxy-4-(5-methyl-4H-pyrimidin-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol.

Molecular Properties

• Compound Name: [(8E)-8-[[3-methoxy-4-(5-methyl-4H-pyrimidin-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol
• PubChem CID: 143987921
• Molecular Formula: C25H23F3N4O4
• Molecular Weight: 500.48 g/mol
• Exact Mass: 500.17
• IUPAC Name: [(8E)-8-[[3-methoxy-4-(5-methyl-4H-pyrimidin-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol
• SMILES: COc1cc(/C=C2/OCCN3C2=NOC3(CO)c2cc(F)c(F)c(F)c2)ccc1N1C=NCC(C)=C1
• InChI: InChI=1S/C25H23F3N4O4/c1-15-11-29-14-31(12-15)20-4-3-16(7-21(20)34-2)8-22-24-30-36-25(13-33,32(24)5-6-35-22)17-9-18(26)23(28)19(27)10-17/h3-4,7-10,12,14,33H,5-6,11,13H2,1-2H3/b22-8+
• InChIKey: OUFQCYAENFJKAK-GZIVZEMBSA-N
• XLogP: 3.73
• TPSA: 79.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.48
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(8E)-8-[[3-methoxy-4-(5-methyl-4H-pyrimidin-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol?

The IUPAC name of [(8E)-8-[[3-methoxy-4-(5-methyl-4H-pyrimidin-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol (CID 143987921) is [(8E)-8-[[3-methoxy-4-(5-methyl-4H-pyrimidin-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol.

What is the SMILES notation for [(8E)-8-[[3-methoxy-4-(5-methyl-4H-pyrimidin-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol?

The canonical SMILES for [(8E)-8-[[3-methoxy-4-(5-methyl-4H-pyrimidin-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol is COc1cc(/C=C2/OCCN3C2=NOC3(CO)c2cc(F)c(F)c(F)c2)ccc1N1C=NCC(C)=C1.

What is the InChIKey of [(8E)-8-[[3-methoxy-4-(5-methyl-4H-pyrimidin-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol?

The InChIKey is OUFQCYAENFJKAK-GZIVZEMBSA-N. The full InChI is InChI=1S/C25H23F3N4O4/c1-15-11-29-14-31(12-15)20-4-3-16(7-21(20)34-2)8-22-24-30-36-25(13-33,32(24)5-6-35-22)17-9-18(26)23(28)19(27)10-17/h3-4,7-10,12,14,33H,5-6,11,13H2,1-2H3/b22-8+.

What are the key properties of [(8E)-8-[[3-methoxy-4-(5-methyl-4H-pyrimidin-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol?

[(8E)-8-[[3-methoxy-4-(5-methyl-4H-pyrimidin-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol has a molecular weight of 500.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(8E)-8-[[3-methoxy-4-(5-methyl-4H-pyrimidin-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol is sourced from PubChem (CID 143987921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).