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-3-methylquinazolin-4-one

C23H26FN5O3 — CID 162372812

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-3-methylquinazolin-4-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-3-methylquinazolin-4-one (PubChem CID 162372812) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 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-3-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 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-3-methylquinazolin-4-one
• PubChem CID: 162372812
• Molecular Formula: C23H26FN5O3
• Molecular Weight: 439.49 g/mol
• Exact Mass: 439.20
• IUPAC Name: 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-3-methylquinazolin-4-one
• SMILES: Cn1cnc2cc(O)c(-c3ccc(O[C@H]4C[C@]5(C)CCC[C@@](C)(N5)[C@H]4F)nn3)cc2c1=O
• InChI: 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+/m0/s1
• InChIKey: AGTQXFGGPQVGMQ-UZVYXBEXSA-N
• XLogP: 2.88
• TPSA: 102.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.49
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-3-methylquinazolin-4-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-3-methylquinazolin-4-one (CID 162372812) 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-3-methylquinazolin-4-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-3-methylquinazolin-4-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-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-[[(1R,2R,3S,5S)-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-UZVYXBEXSA-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+/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-3-methylquinazolin-4-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-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-[[(1R,2R,3S,5S)-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 162372812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).