(9E)-4-ethyl-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine

C27H29FN4O2 — CID 70291712

About (9E)-4-ethyl-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine

(9E)-4-ethyl-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine (PubChem CID 70291712) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is (9E)-4-ethyl-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine.

Molecular Properties

• Compound Name: (9E)-4-ethyl-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine
• PubChem CID: 70291712
• Molecular Formula: C27H29FN4O2
• Molecular Weight: 460.55 g/mol
• Exact Mass: 460.23
• IUPAC Name: (9E)-4-ethyl-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine
• SMILES: CCC1(c2ccc(F)cc2)CON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21
• InChI: InChI=1S/C27H29FN4O2/c1-4-27(22-8-10-23(28)11-9-22)17-34-30-26-21(6-5-13-32(26)27)14-20-7-12-24(25(15-20)33-3)31-16-19(2)29-18-31/h7-12,14-16,18H,4-6,13,17H2,1-3H3/b21-14+
• InChIKey: CVZIHEJWIBZMKM-KGENOOAVSA-N
• XLogP: 5.46
• TPSA: 51.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.55
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (9E)-4-ethyl-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine?

The IUPAC name of (9E)-4-ethyl-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine (CID 70291712) is (9E)-4-ethyl-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine.

What is the SMILES notation for (9E)-4-ethyl-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine?

The canonical SMILES for (9E)-4-ethyl-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine is CCC1(c2ccc(F)cc2)CON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21.

What is the InChIKey of (9E)-4-ethyl-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine?

The InChIKey is CVZIHEJWIBZMKM-KGENOOAVSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-4-27(22-8-10-23(28)11-9-22)17-34-30-26-21(6-5-13-32(26)27)14-20-7-12-24(25(15-20)33-3)31-16-19(2)29-18-31/h7-12,14-16,18H,4-6,13,17H2,1-3H3/b21-14+.

What are the key properties of (9E)-4-ethyl-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine?

(9E)-4-ethyl-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine has a molecular weight of 460.55 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (9E)-4-ethyl-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,6,7,8-tetrahydropyrido[2,1-c][1,2,4]oxadiazine is sourced from PubChem (CID 70291712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).