5-[3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one

C24H22F2N4O3 — CID 167502974

IUPAC5-[3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(-c2ccc3c(c2)COc2nc(OC4CC5CC(F)(F)C(C4)N5)ccc2-3)cc1=O
InChIInChI=1S/C24H22F2N4O3/c1-30-22(31)7-14(11-27-30)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
InChIKeyIPOQSDGAZPVMJW-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.31
Rot. Bonds3

About 5-[3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one

5-[3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one (PubChem CID 167502974) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is 5-[3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one
PubChem CID167502974
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name5-[3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(-c2ccc3c(c2)COc2nc(OC4CC5CC(F)(F)C(C4)N5)ccc2-3)cc1=O
InChIInChI=1S/C24H22F2N4O3/c1-30-22(31)7-14(11-27-30)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
InChIKeyIPOQSDGAZPVMJW-UHFFFAOYSA-N
XLogP3.31
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one?
The IUPAC name of 5-[3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one (CID 167502974) is 5-[3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 5-[3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one is Cn1ncc(-c2ccc3c(c2)COc2nc(OC4CC5CC(F)(F)C(C4)N5)ccc2-3)cc1=O.
What is the InChIKey of 5-[3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one?
The InChIKey is IPOQSDGAZPVMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c1-30-22(31)7-14(11-27-30)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 5-[3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one?
5-[3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one has a molecular weight of 452.46 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)oxy]-6H-isochromeno[3,4-b]pyridin-8-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 167502974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).