(9E)-3-(3,4-difluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

C26H26F2N4O2 — CID 90045691

About (9E)-3-(3,4-difluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine

(9E)-3-(3,4-difluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (PubChem CID 90045691) has the molecular formula C26H26F2N4O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is (9E)-3-(3,4-difluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.

Molecular Properties

• Compound Name: (9E)-3-(3,4-difluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
• PubChem CID: 90045691
• Molecular Formula: C26H26F2N4O2
• Molecular Weight: 464.52 g/mol
• Exact Mass: 464.20
• IUPAC Name: (9E)-3-(3,4-difluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine
• SMILES: COc1cc(/C=C2\CCCN3CC(c4cc(C)c(F)c(F)c4)ON=C23)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H26F2N4O2/c1-16-9-20(12-21(27)25(16)28)24-14-31-8-4-5-19(26(31)30-34-24)10-18-6-7-22(23(11-18)33-3)32-13-17(2)29-15-32/h6-7,9-13,15,24H,4-5,8,14H2,1-3H3/b19-10+
• InChIKey: XVRYKFRHMNRTGR-VXLYETTFSA-N
• XLogP: 5.34
• TPSA: 51.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.52
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9E)-3-(3,4-difluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?

The IUPAC name of (9E)-3-(3,4-difluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine (CID 90045691) is (9E)-3-(3,4-difluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine.

What is the SMILES notation for (9E)-3-(3,4-difluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?

The canonical SMILES for (9E)-3-(3,4-difluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is COc1cc(/C=C2\CCCN3CC(c4cc(C)c(F)c(F)c4)ON=C23)ccc1-n1cnc(C)c1.

What is the InChIKey of (9E)-3-(3,4-difluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?

The InChIKey is XVRYKFRHMNRTGR-VXLYETTFSA-N. The full InChI is InChI=1S/C26H26F2N4O2/c1-16-9-20(12-21(27)25(16)28)24-14-31-8-4-5-19(26(31)30-34-24)10-18-6-7-22(23(11-18)33-3)32-13-17(2)29-15-32/h6-7,9-13,15,24H,4-5,8,14H2,1-3H3/b19-10+.

What are the key properties of (9E)-3-(3,4-difluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine?

(9E)-3-(3,4-difluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine has a molecular weight of 464.52 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9E)-3-(3,4-difluoro-5-methylphenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4,6,7,8-tetrahydro-3H-pyrido[2,1-c][1,2,4]oxadiazine is sourced from PubChem (CID 90045691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).