6-cyclopropyl-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-5,6-dihydro-1,2,4-oxadiazine;1,2,3-trifluorobenzene

C26H27F3N4O2 — CID 143996418

About 6-cyclopropyl-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-5,6-dihydro-1,2,4-oxadiazine;1,2,3-trifluorobenzene

6-cyclopropyl-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-5,6-dihydro-1,2,4-oxadiazine;1,2,3-trifluorobenzene (PubChem CID 143996418) has the molecular formula C26H27F3N4O2 and a molecular weight of 484.52 g/mol. Its IUPAC name is 6-cyclopropyl-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-5,6-dihydro-1,2,4-oxadiazine;1,2,3-trifluorobenzene.

Molecular Properties

• Compound Name: 6-cyclopropyl-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-5,6-dihydro-1,2,4-oxadiazine;1,2,3-trifluorobenzene
• PubChem CID: 143996418
• Molecular Formula: C26H27F3N4O2
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.21
• IUPAC Name: 6-cyclopropyl-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-5,6-dihydro-1,2,4-oxadiazine;1,2,3-trifluorobenzene
• SMILES: COc1cc(/C=C/C2=NOC(C3CC3)CN2C)ccc1-n1cnc(C)c1.Fc1cccc(F)c1F
• InChI: InChI=1S/C20H24N4O2.C6H3F3/c1-14-11-24(13-21-14)17-8-4-15(10-18(17)25-3)5-9-20-22-26-19(12-23(20)2)16-6-7-16;7-4-2-1-3-5(8)6(4)9/h4-5,8-11,13,16,19H,6-7,12H2,1-3H3;1-3H/b9-5+
• InChIKey: LWQAUKBNLCAQON-SZKNIZGXSA-N
• XLogP: 5.36
• TPSA: 51.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-5,6-dihydro-1,2,4-oxadiazine;1,2,3-trifluorobenzene?

The IUPAC name of 6-cyclopropyl-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-5,6-dihydro-1,2,4-oxadiazine;1,2,3-trifluorobenzene (CID 143996418) is 6-cyclopropyl-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-5,6-dihydro-1,2,4-oxadiazine;1,2,3-trifluorobenzene.

What is the SMILES notation for 6-cyclopropyl-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-5,6-dihydro-1,2,4-oxadiazine;1,2,3-trifluorobenzene?

The canonical SMILES for 6-cyclopropyl-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-5,6-dihydro-1,2,4-oxadiazine;1,2,3-trifluorobenzene is COc1cc(/C=C/C2=NOC(C3CC3)CN2C)ccc1-n1cnc(C)c1.Fc1cccc(F)c1F.

What is the InChIKey of 6-cyclopropyl-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-5,6-dihydro-1,2,4-oxadiazine;1,2,3-trifluorobenzene?

The InChIKey is LWQAUKBNLCAQON-SZKNIZGXSA-N. The full InChI is InChI=1S/C20H24N4O2.C6H3F3/c1-14-11-24(13-21-14)17-8-4-15(10-18(17)25-3)5-9-20-22-26-19(12-23(20)2)16-6-7-16;7-4-2-1-3-5(8)6(4)9/h4-5,8-11,13,16,19H,6-7,12H2,1-3H3;1-3H/b9-5+;.

What are the key properties of 6-cyclopropyl-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-5,6-dihydro-1,2,4-oxadiazine;1,2,3-trifluorobenzene?

6-cyclopropyl-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-5,6-dihydro-1,2,4-oxadiazine;1,2,3-trifluorobenzene has a molecular weight of 484.52 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclopropyl-3-[(E)-2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-4-methyl-5,6-dihydro-1,2,4-oxadiazine;1,2,3-trifluorobenzene is sourced from PubChem (CID 143996418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).