3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine

C25H24F2N4O3 — CID 167503091

IUPAC3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
SMILESCOc1cc(-c2ccc3c(c2)COc2nc(OC4CC5CC(F)(F)C(C4)N5C)ccc2-3)cnn1
InChIInChI=1S/C25H24F2N4O3/c1-31-17-9-18(10-21(31)25(26,27)11-17)34-22-6-5-20-19-4-3-14(7-16(19)13-33-24(20)29-22)15-8-23(32-2)30-28-12-15/h3-8,12,17-18,21H,9-11,13H2,1-2H3
InChIKeySALARHBQIJVIPY-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.36
Rot. Bonds4

About 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine

3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine (PubChem CID 167503091) has the molecular formula C25H24F2N4O3 and a molecular weight of 466.49 g/mol. Its IUPAC name is 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine.

Molecular Properties

Compound Name3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
PubChem CID167503091
Molecular FormulaC25H24F2N4O3
Molecular Weight466.49 g/mol
Exact Mass466.18
IUPAC Name3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
SMILESCOc1cc(-c2ccc3c(c2)COc2nc(OC4CC5CC(F)(F)C(C4)N5C)ccc2-3)cnn1
InChIInChI=1S/C25H24F2N4O3/c1-31-17-9-18(10-21(31)25(26,27)11-17)34-22-6-5-20-19-4-3-14(7-16(19)13-33-24(20)29-22)15-8-23(32-2)30-28-12-15/h3-8,12,17-18,21H,9-11,13H2,1-2H3
InChIKeySALARHBQIJVIPY-UHFFFAOYSA-N
XLogP4.36
TPSA69.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine?
The IUPAC name of 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine (CID 167503091) is 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine.
What is the SMILES notation for 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine?
The canonical SMILES for 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine is COc1cc(-c2ccc3c(c2)COc2nc(OC4CC5CC(F)(F)C(C4)N5C)ccc2-3)cnn1.
What is the InChIKey of 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine?
The InChIKey is SALARHBQIJVIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4O3/c1-31-17-9-18(10-21(31)25(26,27)11-17)34-22-6-5-20-19-4-3-14(7-16(19)13-33-24(20)29-22)15-8-23(32-2)30-28-12-15/h3-8,12,17-18,21H,9-11,13H2,1-2H3.
What are the key properties of 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine?
3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine has a molecular weight of 466.49 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,6-difluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine is sourced from PubChem (CID 167503091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).