9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclopentane]

C29H29F3N4O2 — CID 76819405

About 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclopentane]

9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclopentane] (PubChem CID 76819405) has the molecular formula C29H29F3N4O2 and a molecular weight of 522.57 g/mol. Its IUPAC name is 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclopentane].

Molecular Properties

• Compound Name: 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclopentane]
• PubChem CID: 76819405
• Molecular Formula: C29H29F3N4O2
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.22
• IUPAC Name: 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclopentane]
• SMILES: COc1cc(C=C2CCCN3C2=NOC2(CCCC2)C3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C29H29F3N4O2/c1-18-16-35(17-33-18)24-8-7-19(13-25(24)37-2)12-20-6-5-11-36-27(21-14-22(30)26(32)23(31)15-21)29(9-3-4-10-29)38-34-28(20)36/h7-8,12-17,27H,3-6,9-11H2,1-2H3
• InChIKey: YOAIWIWJEFALAS-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 51.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	6.48
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 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclopentane]?

The IUPAC name of 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclopentane] (CID 76819405) is 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclopentane].

What is the SMILES notation for 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclopentane]?

The canonical SMILES for 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclopentane] is COc1cc(C=C2CCCN3C2=NOC2(CCCC2)C3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1.

What is the InChIKey of 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclopentane]?

The InChIKey is YOAIWIWJEFALAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O2/c1-18-16-35(17-33-18)24-8-7-19(13-25(24)37-2)12-20-6-5-11-36-27(21-14-22(30)26(32)23(31)15-21)29(9-3-4-10-29)38-34-28(20)36/h7-8,12-17,27H,3-6,9-11H2,1-2H3.

What are the key properties of 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclopentane]?

9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclopentane] has a molecular weight of 522.57 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-4-(3,4,5-trifluorophenyl)spiro[4,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-3,1'-cyclopentane] is sourced from PubChem (CID 76819405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).