6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one

C24H27FN4O3 — CID 162372711

IUPAC6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(-c3ccc(O[C@H]4C[C@]5(C)CCC[C@@](C)(N5)[C@H]4F)nn3)c(O)cc2c1=O
InChIInChI=1S/C24H27FN4O3/c1-23-8-4-9-24(2,28-23)21(25)19(13-23)32-20-6-5-17(26-27-20)16-11-14-7-10-29(3)22(31)15(14)12-18(16)30/h5-7,10-12,19,21,28,30H,4,8-9,13H2,1-3H3/t19-,21-,23-,24+/m0/s1
InChIKeyGWQZQHWCEJMRNY-RXOYHEDQSA-N
MW438.50 g/mol
LogP3.48
Rot. Bonds3

About 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one

6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one (PubChem CID 162372711) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
PubChem CID162372711
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(-c3ccc(O[C@H]4C[C@]5(C)CCC[C@@](C)(N5)[C@H]4F)nn3)c(O)cc2c1=O
InChIInChI=1S/C24H27FN4O3/c1-23-8-4-9-24(2,28-23)21(25)19(13-23)32-20-6-5-17(26-27-20)16-11-14-7-10-29(3)22(31)15(14)12-18(16)30/h5-7,10-12,19,21,28,30H,4,8-9,13H2,1-3H3/t19-,21-,23-,24+/m0/s1
InChIKeyGWQZQHWCEJMRNY-RXOYHEDQSA-N
XLogP3.48
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
The IUPAC name of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one (CID 162372711) is 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
The canonical SMILES for 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one is Cn1ccc2cc(-c3ccc(O[C@H]4C[C@]5(C)CCC[C@@](C)(N5)[C@H]4F)nn3)c(O)cc2c1=O.
What is the InChIKey of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
The InChIKey is GWQZQHWCEJMRNY-RXOYHEDQSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-23-8-4-9-24(2,28-23)21(25)19(13-23)32-20-6-5-17(26-27-20)16-11-14-7-10-29(3)22(31)15(14)12-18(16)30/h5-7,10-12,19,21,28,30H,4,8-9,13H2,1-3H3/t19-,21-,23-,24+/m0/s1.
What are the key properties of 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one has a molecular weight of 438.50 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one is sourced from PubChem (CID 162372711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).