6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one

C24H27FN4O3 — CID 162372880

IUPAC6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one
SMILESCn1ccc(=O)c2cc(-c3ccc(O[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)cc21
InChIInChI=1S/C24H27FN4O3/c1-23-8-4-9-24(2,28-23)22(25)20(13-23)32-21-6-5-16(26-27-21)14-11-15-17(12-19(14)31)29(3)10-7-18(15)30/h5-7,10-12,20,22,28,31H,4,8-9,13H2,1-3H3/t20-,22-,23-,24+/m1/s1
InChIKeyGMUHJYGAZLPBKN-BUZMGHMJSA-N
MW438.50 g/mol
LogP3.48
Rot. Bonds3

About 6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one

6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one (PubChem CID 162372880) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is 6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one.

Molecular Properties

Compound Name6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one
PubChem CID162372880
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Name6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one
SMILESCn1ccc(=O)c2cc(-c3ccc(O[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)cc21
InChIInChI=1S/C24H27FN4O3/c1-23-8-4-9-24(2,28-23)22(25)20(13-23)32-21-6-5-16(26-27-21)14-11-15-17(12-19(14)31)29(3)10-7-18(15)30/h5-7,10-12,20,22,28,31H,4,8-9,13H2,1-3H3/t20-,22-,23-,24+/m1/s1
InChIKeyGMUHJYGAZLPBKN-BUZMGHMJSA-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-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-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-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one?
The IUPAC name of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one (CID 162372880) is 6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one.
What is the SMILES notation for 6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one?
The canonical SMILES for 6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one is Cn1ccc(=O)c2cc(-c3ccc(O[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)cc21.
What is the InChIKey of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one?
The InChIKey is GMUHJYGAZLPBKN-BUZMGHMJSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-23-8-4-9-24(2,28-23)22(25)20(13-23)32-21-6-5-16(26-27-21)14-11-15-17(12-19(14)31)29(3)10-7-18(15)30/h5-7,10-12,20,22,28,31H,4,8-9,13H2,1-3H3/t20-,22-,23-,24+/m1/s1.
What are the key properties of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one?
6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-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-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-1-methylquinolin-4-one is sourced from PubChem (CID 162372880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).