3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazine-2,4'-oxane]

C27H26FN5O4 — CID 77334684

About 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazine-2,4'-oxane]

3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazine-2,4'-oxane] (PubChem CID 77334684) has the molecular formula C27H26FN5O4 and a molecular weight of 503.53 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazine-2,4'-oxane].

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazine-2,4'-oxane]
• PubChem CID: 77334684
• Molecular Formula: C27H26FN5O4
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.20
• IUPAC Name: 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazine-2,4'-oxane]
• SMILES: Cc1cn(-c2ccc(C=C3OCCN4C3=NC3(CCOCC3)N4c3ccc(F)cc3)c3c2OCO3)cn1
• InChI: InChI=1S/C27H26FN5O4/c1-18-15-31(16-29-18)22-7-2-19(24-25(22)37-17-36-24)14-23-26-30-27(8-11-34-12-9-27)33(32(26)10-13-35-23)21-5-3-20(28)4-6-21/h2-7,14-16H,8-13,17H2,1H3
• InChIKey: HYKOMSIGCTZCPL-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 73.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazine-2,4'-oxane]?

The IUPAC name of 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazine-2,4'-oxane] (CID 77334684) is 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazine-2,4'-oxane].

What is the SMILES notation for 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazine-2,4'-oxane]?

The canonical SMILES for 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazine-2,4'-oxane] is Cc1cn(-c2ccc(C=C3OCCN4C3=NC3(CCOCC3)N4c3ccc(F)cc3)c3c2OCO3)cn1.

What is the InChIKey of 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazine-2,4'-oxane]?

The InChIKey is HYKOMSIGCTZCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O4/c1-18-15-31(16-29-18)22-7-2-19(24-25(22)37-17-36-24)14-23-26-30-27(8-11-34-12-9-27)33(32(26)10-13-35-23)21-5-3-20(28)4-6-21/h2-7,14-16H,8-13,17H2,1H3.

What are the key properties of 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazine-2,4'-oxane]?

3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazine-2,4'-oxane] has a molecular weight of 503.53 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[5,6-dihydro-[1,2,4]triazolo[5,1-c][1,4]oxazine-2,4'-oxane] is sourced from PubChem (CID 77334684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).