(4R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7,8,9-hexahydro-[1,2,4]oxadiazino[4,3-a]azepine

C26H25F3N4O2 — CID 123460254

About (4R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7,8,9-hexahydro-[1,2,4]oxadiazino[4,3-a]azepine

(4R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7,8,9-hexahydro-[1,2,4]oxadiazino[4,3-a]azepine (PubChem CID 123460254) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is (4R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7,8,9-hexahydro-[1,2,4]oxadiazino[4,3-a]azepine.

Molecular Properties

• Compound Name: (4R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7,8,9-hexahydro-[1,2,4]oxadiazino[4,3-a]azepine
• PubChem CID: 123460254
• Molecular Formula: C26H25F3N4O2
• Molecular Weight: 482.51 g/mol
• Exact Mass: 482.19
• IUPAC Name: (4R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7,8,9-hexahydro-[1,2,4]oxadiazino[4,3-a]azepine
• SMILES: COc1cc(C=C2CCCCN3C2=NOC[C@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C26H25F3N4O2/c1-16-13-32(15-30-16)22-7-6-17(10-24(22)34-2)9-18-5-3-4-8-33-23(14-35-31-26(18)33)19-11-20(27)25(29)21(28)12-19/h6-7,9-13,15,23H,3-5,8,14H2,1-2H3/t23-/m0/s1
• InChIKey: SIUDNGCUICYLLX-QHCPKHFHSA-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 (4R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7,8,9-hexahydro-[1,2,4]oxadiazino[4,3-a]azepine?

The IUPAC name of (4R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7,8,9-hexahydro-[1,2,4]oxadiazino[4,3-a]azepine (CID 123460254) is (4R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7,8,9-hexahydro-[1,2,4]oxadiazino[4,3-a]azepine.

What is the SMILES notation for (4R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7,8,9-hexahydro-[1,2,4]oxadiazino[4,3-a]azepine?

The canonical SMILES for (4R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7,8,9-hexahydro-[1,2,4]oxadiazino[4,3-a]azepine is COc1cc(C=C2CCCCN3C2=NOC[C@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.

What is the InChIKey of (4R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7,8,9-hexahydro-[1,2,4]oxadiazino[4,3-a]azepine?

The InChIKey is SIUDNGCUICYLLX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H25F3N4O2/c1-16-13-32(15-30-16)22-7-6-17(10-24(22)34-2)9-18-5-3-4-8-33-23(14-35-31-26(18)33)19-11-20(27)25(29)21(28)12-19/h6-7,9-13,15,23H,3-5,8,14H2,1-2H3/t23-/m0/s1.

What are the key properties of (4R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7,8,9-hexahydro-[1,2,4]oxadiazino[4,3-a]azepine?

(4R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7,8,9-hexahydro-[1,2,4]oxadiazino[4,3-a]azepine 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 (4R)-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)-3,4,6,7,8,9-hexahydro-[1,2,4]oxadiazino[4,3-a]azepine is sourced from PubChem (CID 123460254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).