3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine

C26H26F2N4O3 — CID 167503361

IUPAC3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
SMILESCOc1cc(-c2ccc3c(c2)COc2nc(OC4CC5NC(CC4C)CC5(F)F)ccc2-3)cnn1
InChIInChI=1S/C26H26F2N4O3/c1-14-7-18-11-26(27,28)22(30-18)10-21(14)35-23-6-5-20-19-4-3-15(8-17(19)13-34-25(20)31-23)16-9-24(33-2)32-29-12-16/h3-6,8-9,12,14,18,21-22,30H,7,10-11,13H2,1-2H3
InChIKeyKYIHDXIJIRTHCE-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.65
Rot. Bonds4

About 3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine

3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine (PubChem CID 167503361) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine.

Molecular Properties

Compound Name3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
PubChem CID167503361
Molecular FormulaC26H26F2N4O3
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine
SMILESCOc1cc(-c2ccc3c(c2)COc2nc(OC4CC5NC(CC4C)CC5(F)F)ccc2-3)cnn1
InChIInChI=1S/C26H26F2N4O3/c1-14-7-18-11-26(27,28)22(30-18)10-21(14)35-23-6-5-20-19-4-3-15(8-17(19)13-34-25(20)31-23)16-9-24(33-2)32-29-12-16/h3-6,8-9,12,14,18,21-22,30H,7,10-11,13H2,1-2H3
InChIKeyKYIHDXIJIRTHCE-UHFFFAOYSA-N
XLogP4.65
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-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-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine?
The IUPAC name of 3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine (CID 167503361) is 3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine.
What is the SMILES notation for 3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine?
The canonical SMILES for 3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine is COc1cc(-c2ccc3c(c2)COc2nc(OC4CC5NC(CC4C)CC5(F)F)ccc2-3)cnn1.
What is the InChIKey of 3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine?
The InChIKey is KYIHDXIJIRTHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-14-7-18-11-26(27,28)22(30-18)10-21(14)35-23-6-5-20-19-4-3-15(8-17(19)13-34-25(20)31-23)16-9-24(33-2)32-29-12-16/h3-6,8-9,12,14,18,21-22,30H,7,10-11,13H2,1-2H3.
What are the key properties of 3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine?
3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine has a molecular weight of 480.52 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8,8-difluoro-4-methyl-9-azabicyclo[4.2.1]nonan-3-yl)oxy]-8-(6-methoxypyridazin-4-yl)-6H-isochromeno[3,4-b]pyridine is sourced from PubChem (CID 167503361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).