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-3-methylquinazolin-4-one

C23H26FN5O3 — CID 162372909

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-3-methylquinazolin-4-one
SMILESCn1cnc2cc(O)c(-c3ccc(O[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)cc2c1=O
InChIInChI=1S/C23H26FN5O3/c1-22-7-4-8-23(2,28-22)20(24)18(11-22)32-19-6-5-15(26-27-19)13-9-14-16(10-17(13)30)25-12-29(3)21(14)31/h5-6,9-10,12,18,20,28,30H,4,7-8,11H2,1-3H3/t18-,20-,22-,23+/m1/s1
InChIKeyAGTQXFGGPQVGMQ-URHOCTSQSA-N
MW439.49 g/mol
LogP2.88
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-3-methylquinazolin-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-3-methylquinazolin-4-one (PubChem CID 162372909) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 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-3-methylquinazolin-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-3-methylquinazolin-4-one
PubChem CID162372909
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
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-3-methylquinazolin-4-one
SMILESCn1cnc2cc(O)c(-c3ccc(O[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)cc2c1=O
InChIInChI=1S/C23H26FN5O3/c1-22-7-4-8-23(2,28-22)20(24)18(11-22)32-19-6-5-15(26-27-19)13-9-14-16(10-17(13)30)25-12-29(3)21(14)31/h5-6,9-10,12,18,20,28,30H,4,7-8,11H2,1-3H3/t18-,20-,22-,23+/m1/s1
InChIKeyAGTQXFGGPQVGMQ-URHOCTSQSA-N
XLogP2.88
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-3-methylquinazolin-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-3-methylquinazolin-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-3-methylquinazolin-4-one (CID 162372909) 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-3-methylquinazolin-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-3-methylquinazolin-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-3-methylquinazolin-4-one is Cn1cnc2cc(O)c(-c3ccc(O[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)cc2c1=O.
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-3-methylquinazolin-4-one?
The InChIKey is AGTQXFGGPQVGMQ-URHOCTSQSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-22-7-4-8-23(2,28-22)20(24)18(11-22)32-19-6-5-15(26-27-19)13-9-14-16(10-17(13)30)25-12-29(3)21(14)31/h5-6,9-10,12,18,20,28,30H,4,7-8,11H2,1-3H3/t18-,20-,22-,23+/m1/s1.
What are the key properties of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-3-methylquinazolin-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-3-methylquinazolin-4-one has a molecular weight of 439.49 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 8 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-3-methylquinazolin-4-one is sourced from PubChem (CID 162372909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).