1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]ethanol

C27H27F3N4O4 — CID 25143208

About 1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]ethanol

1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]ethanol (PubChem CID 25143208) has the molecular formula C27H27F3N4O4 and a molecular weight of 528.53 g/mol. Its IUPAC name is 1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]ethanol.

Molecular Properties

• Compound Name: 1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]ethanol
• PubChem CID: 25143208
• Molecular Formula: C27H27F3N4O4
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.20
• IUPAC Name: 1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]ethanol
• SMILES: COc1cc(/C=C2/OC(C)CN3C2=NOCC3(c2cc(F)c(F)c(F)c2)C(C)O)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C27H27F3N4O4/c1-15-11-33(14-31-15)22-6-5-18(7-23(22)36-4)8-24-26-32-37-13-27(17(3)35,34(26)12-16(2)38-24)19-9-20(28)25(30)21(29)10-19/h5-11,14,16-17,35H,12-13H2,1-4H3/b24-8+
• InChIKey: LOILIXNGHDEYSI-KTZMUZOWSA-N
• XLogP: 4.29
• TPSA: 81.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	4.29
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 1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]ethanol?

The IUPAC name of 1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]ethanol (CID 25143208) is 1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]ethanol.

What is the SMILES notation for 1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]ethanol?

The canonical SMILES for 1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]ethanol is COc1cc(/C=C2/OC(C)CN3C2=NOCC3(c2cc(F)c(F)c(F)c2)C(C)O)ccc1-n1cnc(C)c1.

What is the InChIKey of 1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]ethanol?

The InChIKey is LOILIXNGHDEYSI-KTZMUZOWSA-N. The full InChI is InChI=1S/C27H27F3N4O4/c1-15-11-33(14-31-15)22-6-5-18(7-23(22)36-4)8-24-26-32-37-13-27(17(3)35,34(26)12-16(2)38-24)19-9-20(28)25(30)21(29)10-19/h5-11,14,16-17,35H,12-13H2,1-4H3/b24-8+.

What are the key properties of 1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]ethanol?

1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]ethanol has a molecular weight of 528.53 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(9E)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7-methyl-4-(3,4,5-trifluorophenyl)-6,7-dihydro-3H-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-4-yl]ethanol is sourced from PubChem (CID 25143208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).