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

C24H22F2N4O3 — CID 167502968

IUPAC3-[(6,6-difluoro-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)N5)ccc2-3)cnn1
InChIInChI=1S/C24H22F2N4O3/c1-31-22-7-14(11-27-30-22)13-2-3-18-15(6-13)12-32-23-19(18)4-5-21(29-23)33-17-8-16-10-24(25,26)20(9-17)28-16/h2-7,11,16-17,20,28H,8-10,12H2,1H3
InChIKeyGDCSQNBNDOVJDL-UHFFFAOYSA-N
MW452.46 g/mol
LogP4.01
Rot. Bonds4

About 3-[(6,6-difluoro-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-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine (PubChem CID 167502968) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is 3-[(6,6-difluoro-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-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
PubChem CID167502968
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name3-[(6,6-difluoro-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)N5)ccc2-3)cnn1
InChIInChI=1S/C24H22F2N4O3/c1-31-22-7-14(11-27-30-22)13-2-3-18-15(6-13)12-32-23-19(18)4-5-21(29-23)33-17-8-16-10-24(25,26)20(9-17)28-16/h2-7,11,16-17,20,28H,8-10,12H2,1H3
InChIKeyGDCSQNBNDOVJDL-UHFFFAOYSA-N
XLogP4.01
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(6,6-difluoro-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-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-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine (CID 167502968) is 3-[(6,6-difluoro-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-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-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)N5)ccc2-3)cnn1.
What is the InChIKey of 3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine?
The InChIKey is GDCSQNBNDOVJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c1-31-22-7-14(11-27-30-22)13-2-3-18-15(6-13)12-32-23-19(18)4-5-21(29-23)33-17-8-16-10-24(25,26)20(9-17)28-16/h2-7,11,16-17,20,28H,8-10,12H2,1H3.
What are the key properties of 3-[(6,6-difluoro-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-azabicyclo[3.2.1]octan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine has a molecular weight of 452.46 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,6-difluoro-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 167502968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).