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

C28H30FN5O3 — CID 90994138

IUPAC3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methyl]spiro[5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane]
SMILESCc1cn(-c2ccc(CC3CCCN4C3=NC3(CCOCC3)N4c3ccc(F)cc3)c3c2OCO3)cn1
InChIInChI=1S/C28H30FN5O3/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/h4-9,16-17,21H,2-3,10-15,18H2,1H3
InChIKeyXMYKPACZWJZMPR-UHFFFAOYSA-N
MW503.58 g/mol
LogP4.64
Rot. Bonds4

About 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methyl]spiro[5,6,7,8-tetrahydro-[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]methyl]spiro[5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane] (PubChem CID 90994138) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methyl]spiro[5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane].

Molecular Properties

Compound Name3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methyl]spiro[5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane]
PubChem CID90994138
Molecular FormulaC28H30FN5O3
Molecular Weight503.58 g/mol
Exact Mass503.23
IUPAC Name3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methyl]spiro[5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane]
SMILESCc1cn(-c2ccc(CC3CCCN4C3=NC3(CCOCC3)N4c3ccc(F)cc3)c3c2OCO3)cn1
InChIInChI=1S/C28H30FN5O3/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/h4-9,16-17,21H,2-3,10-15,18H2,1H3
InChIKeyXMYKPACZWJZMPR-UHFFFAOYSA-N
XLogP4.64
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methyl]spiro[5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methyl]spiro[5,6,7,8-tetrahydro-[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]methyl]spiro[5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane] (CID 90994138) is 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methyl]spiro[5,6,7,8-tetrahydro-[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]methyl]spiro[5,6,7,8-tetrahydro-[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]methyl]spiro[5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane] is Cc1cn(-c2ccc(CC3CCCN4C3=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]methyl]spiro[5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane]?
The InChIKey is XMYKPACZWJZMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3/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/h4-9,16-17,21H,2-3,10-15,18H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methyl]spiro[5,6,7,8-tetrahydro-[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]methyl]spiro[5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane] has a molecular weight of 503.58 g/mol, XLogP of 4.64, 4 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]methyl]spiro[5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2,4'-oxane] is sourced from PubChem (CID 90994138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).