9-[[3-ethoxy-4-(4-ethylimidazol-1-yl)phenyl]methylidene]-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]

C29H31FN4O2 — CID 74820050

About 9-[[3-ethoxy-4-(4-ethylimidazol-1-yl)phenyl]methylidene]-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]

9-[[3-ethoxy-4-(4-ethylimidazol-1-yl)phenyl]methylidene]-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane] (PubChem CID 74820050) has the molecular formula C29H31FN4O2 and a molecular weight of 486.59 g/mol. Its IUPAC name is 9-[[3-ethoxy-4-(4-ethylimidazol-1-yl)phenyl]methylidene]-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane].

Molecular Properties

• Compound Name: 9-[[3-ethoxy-4-(4-ethylimidazol-1-yl)phenyl]methylidene]-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]
• PubChem CID: 74820050
• Molecular Formula: C29H31FN4O2
• Molecular Weight: 486.59 g/mol
• Exact Mass: 486.24
• IUPAC Name: 9-[[3-ethoxy-4-(4-ethylimidazol-1-yl)phenyl]methylidene]-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]
• SMILES: CCOc1cc(C=C2CC3(CC3)CN3C2=NOCC3c2ccc(F)cc2)ccc1-n1cnc(CC)c1
• InChI: InChI=1S/C29H31FN4O2/c1-3-24-16-33(19-31-24)25-10-5-20(14-27(25)35-4-2)13-22-15-29(11-12-29)18-34-26(17-36-32-28(22)34)21-6-8-23(30)9-7-21/h5-10,13-14,16,19,26H,3-4,11-12,15,17-18H2,1-2H3
• InChIKey: ITGGLMZPNMMISQ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 51.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.59
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[[3-ethoxy-4-(4-ethylimidazol-1-yl)phenyl]methylidene]-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]?

The IUPAC name of 9-[[3-ethoxy-4-(4-ethylimidazol-1-yl)phenyl]methylidene]-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane] (CID 74820050) is 9-[[3-ethoxy-4-(4-ethylimidazol-1-yl)phenyl]methylidene]-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane].

What is the SMILES notation for 9-[[3-ethoxy-4-(4-ethylimidazol-1-yl)phenyl]methylidene]-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]?

The canonical SMILES for 9-[[3-ethoxy-4-(4-ethylimidazol-1-yl)phenyl]methylidene]-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane] is CCOc1cc(C=C2CC3(CC3)CN3C2=NOCC3c2ccc(F)cc2)ccc1-n1cnc(CC)c1.

What is the InChIKey of 9-[[3-ethoxy-4-(4-ethylimidazol-1-yl)phenyl]methylidene]-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]?

The InChIKey is ITGGLMZPNMMISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O2/c1-3-24-16-33(19-31-24)25-10-5-20(14-27(25)35-4-2)13-22-15-29(11-12-29)18-34-26(17-36-32-28(22)34)21-6-8-23(30)9-7-21/h5-10,13-14,16,19,26H,3-4,11-12,15,17-18H2,1-2H3.

What are the key properties of 9-[[3-ethoxy-4-(4-ethylimidazol-1-yl)phenyl]methylidene]-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane]?

9-[[3-ethoxy-4-(4-ethylimidazol-1-yl)phenyl]methylidene]-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane] has a molecular weight of 486.59 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[3-ethoxy-4-(4-ethylimidazol-1-yl)phenyl]methylidene]-4-(4-fluorophenyl)spiro[3,4,6,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine-7,1'-cyclopropane] is sourced from PubChem (CID 74820050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).