6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one

C23H25FN4O3 — CID 162372699

IUPAC6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(-c3ccc(O[C@@H]4C[C@@]5(C)CC[C@](C)(N5)[C@@H]4F)nn3)c(O)cc2c1=O
InChIInChI=1S/C23H25FN4O3/c1-22-7-8-23(2,27-22)20(24)18(12-22)31-19-5-4-16(25-26-19)15-10-13-6-9-28(3)21(30)14(13)11-17(15)29/h4-6,9-11,18,20,27,29H,7-8,12H2,1-3H3/t18-,20-,22-,23+/m1/s1
InChIKeyKKYLTUYJFHPSAE-URHOCTSQSA-N
MW424.48 g/mol
LogP3.09
Rot. Bonds3

About 6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one

6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one (PubChem CID 162372699) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
PubChem CID162372699
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(-c3ccc(O[C@@H]4C[C@@]5(C)CC[C@](C)(N5)[C@@H]4F)nn3)c(O)cc2c1=O
InChIInChI=1S/C23H25FN4O3/c1-22-7-8-23(2,27-22)20(24)18(12-22)31-19-5-4-16(25-26-19)15-10-13-6-9-28(3)21(30)14(13)11-17(15)29/h4-6,9-11,18,20,27,29H,7-8,12H2,1-3H3/t18-,20-,22-,23+/m1/s1
InChIKeyKKYLTUYJFHPSAE-URHOCTSQSA-N
XLogP3.09
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-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-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
The IUPAC name of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one (CID 162372699) is 6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
The canonical SMILES for 6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one is Cn1ccc2cc(-c3ccc(O[C@@H]4C[C@@]5(C)CC[C@](C)(N5)[C@@H]4F)nn3)c(O)cc2c1=O.
What is the InChIKey of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
The InChIKey is KKYLTUYJFHPSAE-URHOCTSQSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-22-7-8-23(2,27-22)20(24)18(12-22)31-19-5-4-16(25-26-19)15-10-13-6-9-28(3)21(30)14(13)11-17(15)29/h4-6,9-11,18,20,27,29H,7-8,12H2,1-3H3/t18-,20-,22-,23+/m1/s1.
What are the key properties of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one has a molecular weight of 424.48 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one is sourced from PubChem (CID 162372699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).