10-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine

C25H24F3N5O2 — CID 76819401

About 10-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine

10-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine (PubChem CID 76819401) has the molecular formula C25H24F3N5O2 and a molecular weight of 483.49 g/mol. Its IUPAC name is 10-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine.

Molecular Properties

• Compound Name: 10-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
• PubChem CID: 76819401
• Molecular Formula: C25H24F3N5O2
• Molecular Weight: 483.49 g/mol
• Exact Mass: 483.19
• IUPAC Name: 10-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine
• SMILES: COc1nc(C=C2CCCN3C2=NOCCC3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H24F3N5O2/c1-15-13-32(14-29-15)22-6-5-18(30-25(22)34-2)10-16-4-3-8-33-21(7-9-35-31-24(16)33)17-11-19(26)23(28)20(27)12-17/h5-6,10-14,21H,3-4,7-9H2,1-2H3
• InChIKey: RWMMAFIISOEKCE-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 64.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.49
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?

The IUPAC name of 10-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine (CID 76819401) is 10-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]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 10-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?

The canonical SMILES for 10-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine is COc1nc(C=C2CCCN3C2=NOCCC3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.

What is the InChIKey of 10-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?

The InChIKey is RWMMAFIISOEKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2/c1-15-13-32(14-29-15)22-6-5-18(30-25(22)34-2)10-16-4-3-8-33-21(7-9-35-31-24(16)33)17-11-19(26)23(28)20(27)12-17/h5-6,10-14,21H,3-4,7-9H2,1-2H3.

What are the key properties of 10-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]-5-(3,4,5-trifluorophenyl)-3,4,5,7,8,9-hexahydropyrido[2,1-c][1,2,4]oxadiazepine?

10-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]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 483.49 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]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 76819401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).