2-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one

C22H26FN3O2 — CID 70746592

IUPAC2-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
SMILESCc1cc(C2C[C@H]3CC[C@@H](C2)N3C(=O)Cn2nc(C)c(C)cc2=O)ccc1F
InChIInChI=1S/C22H26FN3O2/c1-13-9-21(27)25(24-15(13)3)12-22(28)26-18-5-6-19(26)11-17(10-18)16-4-7-20(23)14(2)8-16/h4,7-9,17-19H,5-6,10-12H2,1-3H3/t17?,18-,19+
InChIKeyHLBALLZINFQEMG-YQQQUEKLSA-N
MW383.47 g/mol
LogP3.24
Rot. Bonds3

About 2-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one

2-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one (PubChem CID 70746592) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 2-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
PubChem CID70746592
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name2-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one
SMILESCc1cc(C2C[C@H]3CC[C@@H](C2)N3C(=O)Cn2nc(C)c(C)cc2=O)ccc1F
InChIInChI=1S/C22H26FN3O2/c1-13-9-21(27)25(24-15(13)3)12-22(28)26-18-5-6-19(26)11-17(10-18)16-4-7-20(23)14(2)8-16/h4,7-9,17-19H,5-6,10-12H2,1-3H3/t17?,18-,19+
InChIKeyHLBALLZINFQEMG-YQQQUEKLSA-N
XLogP3.24
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one?
The IUPAC name of 2-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one (CID 70746592) is 2-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one.
What is the SMILES notation for 2-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one?
The canonical SMILES for 2-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one is Cc1cc(C2C[C@H]3CC[C@@H](C2)N3C(=O)Cn2nc(C)c(C)cc2=O)ccc1F.
What is the InChIKey of 2-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one?
The InChIKey is HLBALLZINFQEMG-YQQQUEKLSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-13-9-21(27)25(24-15(13)3)12-22(28)26-18-5-6-19(26)11-17(10-18)16-4-7-20(23)14(2)8-16/h4,7-9,17-19H,5-6,10-12H2,1-3H3/t17?,18-,19+.
What are the key properties of 2-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one?
2-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one has a molecular weight of 383.47 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-5,6-dimethylpyridazin-3-one is sourced from PubChem (CID 70746592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).