2-[[9-[(2-fluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-propan-2-ylpyridazin-3-one

C23H30FN3O2 — CID 110216319

IUPAC2-[[9-[(2-fluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-propan-2-ylpyridazin-3-one
SMILESCC(C)c1ccc(=O)n(CC2(O)CC3CCCC(C2)N3Cc2ccccc2F)n1
InChIInChI=1S/C23H30FN3O2/c1-16(2)21-10-11-22(28)27(25-21)15-23(29)12-18-7-5-8-19(13-23)26(18)14-17-6-3-4-9-20(17)24/h3-4,6,9-11,16,18-19,29H,5,7-8,12-15H2,1-2H3
InChIKeyBCQIWAUNCOATAF-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.45
Rot. Bonds5

About 2-[[9-[(2-fluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-propan-2-ylpyridazin-3-one

2-[[9-[(2-fluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-propan-2-ylpyridazin-3-one (PubChem CID 110216319) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-[[9-[(2-fluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[9-[(2-fluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-propan-2-ylpyridazin-3-one
PubChem CID110216319
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name2-[[9-[(2-fluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-propan-2-ylpyridazin-3-one
SMILESCC(C)c1ccc(=O)n(CC2(O)CC3CCCC(C2)N3Cc2ccccc2F)n1
InChIInChI=1S/C23H30FN3O2/c1-16(2)21-10-11-22(28)27(25-21)15-23(29)12-18-7-5-8-19(13-23)26(18)14-17-6-3-4-9-20(17)24/h3-4,6,9-11,16,18-19,29H,5,7-8,12-15H2,1-2H3
InChIKeyBCQIWAUNCOATAF-UHFFFAOYSA-N
XLogP3.45
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-cyclopropyl-2-[[(1R,5R)-8-[(2,3-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one
CID 98133458
(5R)-8-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octane
CID 66807176
2-[[3-hydroxy-8-[(5-methylfuran-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-phenylpyridazin-3-one
CID 110234405
2-[[3-hydroxy-8-[(2,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
CID 110234838
2-[[(1R,5R)-3-hydroxy-8-(pyridin-4-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
CID 98133306
8-benzyl-3-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171959064
(1S,5R)-8-[(2-fluorophenyl)methyl]-3-(pyrrolo[2,3-c]pyridin-1-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 92572740
3-[(2-fluorophenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171959060
2-[[(1R,5R)-8-[(6-fluoro-1-prop-2-enylindol-3-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
CID 98133424
2-[[3-hydroxy-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
CID 110234866
2-[(2-fluorophenyl)methyl]-6-phenylpyridazin-3-one
CID 6461113
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-[(2-fluorophenyl)methyl]propanamide
CID 122246447

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[(2-fluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-propan-2-ylpyridazin-3-one?
The IUPAC name of 2-[[9-[(2-fluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-propan-2-ylpyridazin-3-one (CID 110216319) is 2-[[9-[(2-fluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 2-[[9-[(2-fluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-propan-2-ylpyridazin-3-one?
The canonical SMILES for 2-[[9-[(2-fluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-propan-2-ylpyridazin-3-one is CC(C)c1ccc(=O)n(CC2(O)CC3CCCC(C2)N3Cc2ccccc2F)n1.
What is the InChIKey of 2-[[9-[(2-fluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-propan-2-ylpyridazin-3-one?
The InChIKey is BCQIWAUNCOATAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-16(2)21-10-11-22(28)27(25-21)15-23(29)12-18-7-5-8-19(13-23)26(18)14-17-6-3-4-9-20(17)24/h3-4,6,9-11,16,18-19,29H,5,7-8,12-15H2,1-2H3.
What are the key properties of 2-[[9-[(2-fluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-propan-2-ylpyridazin-3-one?
2-[[9-[(2-fluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-propan-2-ylpyridazin-3-one has a molecular weight of 399.51 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[(2-fluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl]methyl]-6-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 110216319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).