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

C28H28FN5O3 — CID 77334694

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

3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane] (PubChem CID 77334694) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane].

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane]
• PubChem CID: 77334694
• Molecular Formula: C28H28FN5O3
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.22
• IUPAC Name: 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane]
• SMILES: Cc1cn(-c2ccc(C=C3CCCN4C3=NC3(CCOCC3)N4c3ccc(F)cc3)c3c2OCO3)cn1
• InChI: InChI=1S/C28H28FN5O3/c1-19-16-32(17-30-19)24-9-4-20(25-26(24)37-18-36-25)15-21-3-2-12-33-27(21)31-28(10-13-35-14-11-28)34(33)23-7-5-22(29)6-8-23/h4-9,15-17H,2-3,10-14,18H2,1H3
• InChIKey: DDHLWJRSEBDORR-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 64.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane]?

The IUPAC name of 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane] (CID 77334694) is 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-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[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane]?

The canonical SMILES for 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane] is Cc1cn(-c2ccc(C=C3CCCN4C3=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[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane]?

The InChIKey is DDHLWJRSEBDORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-19-16-32(17-30-19)24-9-4-20(25-26(24)37-18-36-25)15-21-3-2-12-33-27(21)31-28(10-13-35-14-11-28)34(33)23-7-5-22(29)6-8-23/h4-9,15-17H,2-3,10-14,18H2,1H3.

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

3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]spiro[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane] has a molecular weight of 501.56 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 8 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[6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane] is sourced from PubChem (CID 77334694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).