(10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine

C26H25F3N4O2 — CID 46215153

About (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine

(10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine (PubChem CID 46215153) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine.

Molecular Properties

• Compound Name: (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
• PubChem CID: 46215153
• Molecular Formula: C26H25F3N4O2
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.19
• IUPAC Name: (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
• SMILES: COc1cc(/C=C2\CCCN3C2=NOCCC3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H25F3N4O2/c1-16-14-32(15-30-16)23-6-5-17(11-24(23)34-2)10-18-4-3-8-33-22(7-9-35-31-26(18)33)19-12-20(27)25(29)21(28)13-19/h5-6,10-15,22H,3-4,7-9H2,1-2H3/b18-10+
• InChIKey: DLYCRJBHFXFNNZ-VCHYOVAHSA-N
• XLogP: 5.56
• TPSA: 51.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.51
LogP ≤ 5	5.56
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 (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?

The IUPAC name of (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine (CID 46215153) is (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine.

What is the SMILES notation for (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?

The canonical SMILES for (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine is COc1cc(/C=C2\CCCN3C2=NOCCC3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.

What is the InChIKey of (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?

The InChIKey is DLYCRJBHFXFNNZ-VCHYOVAHSA-N. The full InChI is InChI=1S/C26H25F3N4O2/c1-16-14-32(15-30-16)23-6-5-17(11-24(23)34-2)10-18-4-3-8-33-22(7-9-35-31-26(18)33)19-12-20(27)25(29)21(28)13-19/h5-6,10-15,22H,3-4,7-9H2,1-2H3/b18-10+.

What are the key properties of (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?

(10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine has a molecular weight of 482.51 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10E)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine is sourced from PubChem (CID 46215153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).