9a-(4-fluorophenyl)-4-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,9-tetrahydro-[1,4]oxazino[4,3-d][1,2,4]oxadiazine

C25H25FN4O3 — CID 25142009

About 9a-(4-fluorophenyl)-4-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,9-tetrahydro-[1,4]oxazino[4,3-d][1,2,4]oxadiazine

9a-(4-fluorophenyl)-4-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,9-tetrahydro-[1,4]oxazino[4,3-d][1,2,4]oxadiazine (PubChem CID 25142009) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 9a-(4-fluorophenyl)-4-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,9-tetrahydro-[1,4]oxazino[4,3-d][1,2,4]oxadiazine.

Molecular Properties

• Compound Name: 9a-(4-fluorophenyl)-4-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,9-tetrahydro-[1,4]oxazino[4,3-d][1,2,4]oxadiazine
• PubChem CID: 25142009
• Molecular Formula: C25H25FN4O3
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.19
• IUPAC Name: 9a-(4-fluorophenyl)-4-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,9-tetrahydro-[1,4]oxazino[4,3-d][1,2,4]oxadiazine
• SMILES: COc1cc(/C=C/C2=NOCC3(c4ccc(F)cc4)COCCN23)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H25FN4O3/c1-18-14-29(17-27-18)22-9-3-19(13-23(22)31-2)4-10-24-28-33-16-25(15-32-12-11-30(24)25)20-5-7-21(26)8-6-20/h3-10,13-14,17H,11-12,15-16H2,1-2H3/b10-4+
• InChIKey: OFAJZJXTLSRGDI-ONNFQVAWSA-N
• XLogP: 3.91
• TPSA: 61.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.50
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9a-(4-fluorophenyl)-4-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,9-tetrahydro-[1,4]oxazino[4,3-d][1,2,4]oxadiazine?

The IUPAC name of 9a-(4-fluorophenyl)-4-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,9-tetrahydro-[1,4]oxazino[4,3-d][1,2,4]oxadiazine (CID 25142009) is 9a-(4-fluorophenyl)-4-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,9-tetrahydro-[1,4]oxazino[4,3-d][1,2,4]oxadiazine.

What is the SMILES notation for 9a-(4-fluorophenyl)-4-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,9-tetrahydro-[1,4]oxazino[4,3-d][1,2,4]oxadiazine?

The canonical SMILES for 9a-(4-fluorophenyl)-4-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,9-tetrahydro-[1,4]oxazino[4,3-d][1,2,4]oxadiazine is COc1cc(/C=C/C2=NOCC3(c4ccc(F)cc4)COCCN23)ccc1-n1cnc(C)c1.

What is the InChIKey of 9a-(4-fluorophenyl)-4-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,9-tetrahydro-[1,4]oxazino[4,3-d][1,2,4]oxadiazine?

The InChIKey is OFAJZJXTLSRGDI-ONNFQVAWSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-18-14-29(17-27-18)22-9-3-19(13-23(22)31-2)4-10-24-28-33-16-25(15-32-12-11-30(24)25)20-5-7-21(26)8-6-20/h3-10,13-14,17H,11-12,15-16H2,1-2H3/b10-4+.

What are the key properties of 9a-(4-fluorophenyl)-4-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,9-tetrahydro-[1,4]oxazino[4,3-d][1,2,4]oxadiazine?

9a-(4-fluorophenyl)-4-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,9-tetrahydro-[1,4]oxazino[4,3-d][1,2,4]oxadiazine has a molecular weight of 448.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9a-(4-fluorophenyl)-4-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-1,6,7,9-tetrahydro-[1,4]oxazino[4,3-d][1,2,4]oxadiazine is sourced from PubChem (CID 25142009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).