(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine

C₇₂H₆₄F₃N₁₇O₆S — CID 161198687

About (9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine

(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine (PubChem CID 161198687) has the molecular formula C₇₂H₆₄F₃N₁₇O₆S and a molecular weight of 1352.48 g/mol. Its IUPAC name is (9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine.

Molecular Properties

• Compound Name: (9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine
• PubChem CID: 161198687
• Molecular Formula: C₇₂H₆₄F₃N₁₇O₆S
• Molecular Weight: 1352.48 g/mol
• Exact Mass: 1351.49
• IUPAC Name: (9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine
• SMILES: Cc1cn(-c2ccc(/C=C3\OCCN4C3=NCCN4c3ccc(F)cc3)c3c2OCO3)cn1.Cc1cn(-c2ccc(/C=C3\OCCN4C3=NCCN4c3ccc(F)cc3)c3cnoc23)cn1.Cc1cn(-c2ccc(/C=C3\OCCN4C3=NCCN4c3ccc(F)cc3)c3cnsc23)cn1
• InChI: InChI=1S/C24H21FN6O2.C24H21FN6OS.C24H22FN5O3/c2*1-16-14-29(15-27-16)21-7-2-17(20-13-28-33-23(20)21)12-22-24-26-8-9-30(31(24)10-11-32-22)19-5-3-18(25)4-6-19;1-16-13-28(14-27-16)20-7-2-17(22-23(20)33-15-32-22)12-21-24-26-8-9-29(30(24)10-11-31-21)19-5-3-18(25)4-6-19/h2*2-7,12-15H,8-11H2,1H3;2-7,12-14H,8-11,15H2,1H3/b2*22-12-;21-12-
• InChIKey: UURPDMKHTQITJQ-OMHZDWSXSA-N
• XLogP: 11.96
• TPSA: 195.05 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1352.48
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine?

The IUPAC name of (9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine (CID 161198687) is (9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine.

What is the SMILES notation for (9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine?

The canonical SMILES for (9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine is Cc1cn(-c2ccc(/C=C3\OCCN4C3=NCCN4c3ccc(F)cc3)c3c2OCO3)cn1.Cc1cn(-c2ccc(/C=C3\OCCN4C3=NCCN4c3ccc(F)cc3)c3cnoc23)cn1.Cc1cn(-c2ccc(/C=C3\OCCN4C3=NCCN4c3ccc(F)cc3)c3cnsc23)cn1.

What is the InChIKey of (9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine?

The InChIKey is UURPDMKHTQITJQ-OMHZDWSXSA-N. The full InChI is InChI=1S/C24H21FN6O2.C24H21FN6OS.C24H22FN5O3/c2*1-16-14-29(15-27-16)21-7-2-17(20-13-28-33-23(20)21)12-22-24-26-8-9-30(31(24)10-11-32-22)19-5-3-18(25)4-6-19;1-16-13-28(14-27-16)20-7-2-17(22-23(20)33-15-32-22)12-21-24-26-8-9-29(30(24)10-11-31-21)19-5-3-18(25)4-6-19/h2*2-7,12-15H,8-11H2,1H3;2-7,12-14H,8-11,15H2,1H3/b2*22-12-;21-12-.

What are the key properties of (9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine?

(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine has a molecular weight of 1352.48 g/mol, XLogP of 11.96, 9 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine is sourced from PubChem (CID 161198687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161198687 — identifiers, structure, computed properties (public domain)

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