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

C22H26FN3O2 — CID 70725450

IUPAC1-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(=O)N2[C@@H]3CC[C@H]2CC(c2ccc(F)c(C)c2)C3)c(=O)n1
InChIInChI=1S/C22H26FN3O2/c1-13-8-16(4-7-20(13)23)17-10-18-5-6-19(11-17)26(18)21(27)12-25-15(3)9-14(2)24-22(25)28/h4,7-9,17-19H,5-6,10-12H2,1-3H3/t17?,18-,19+
InChIKeyKJKYFGVSPHXBNS-YQQQUEKLSA-N
MW383.47 g/mol
LogP3.24
Rot. Bonds3

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

1-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 70725450) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
PubChem CID70725450
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name1-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CC(=O)N2[C@@H]3CC[C@H]2CC(c2ccc(F)c(C)c2)C3)c(=O)n1
InChIInChI=1S/C22H26FN3O2/c1-13-8-16(4-7-20(13)23)17-10-18-5-6-19(11-17)26(18)21(27)12-25-15(3)9-14(2)24-22(25)28/h4,7-9,17-19H,5-6,10-12H2,1-3H3/t17?,18-,19+
InChIKeyKJKYFGVSPHXBNS-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

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

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Launch Full Analysis

Related Compounds

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
1-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-3-methoxypropan-1-one
CID 70746831
[(1R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-pyridin-2-ylmethanone
CID 70749572
[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 70764703
1-[2-[4-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 91782442
1-[2-[(3S)-3-[4-[(4-fluorophenyl)methyl]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 95834730
3-(4-fluoro-3-methylphenyl)pyrrolidine-1-carboxylic acid
CID 175474650
3-[2-[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]quinazolin-4-one
CID 16674918
1-[2-[(2S,4R)-4-methoxy-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 128990353
1-[(3-bromo-4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-2-one
CID 54971038
5-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-2-fluorobenzoic acid
CID 107880943
1-[2-[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one
CID 95860793

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one (CID 70725450) is 1-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CC(=O)N2[C@@H]3CC[C@H]2CC(c2ccc(F)c(C)c2)C3)c(=O)n1.
What is the InChIKey of 1-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is KJKYFGVSPHXBNS-YQQQUEKLSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-13-8-16(4-7-20(13)23)17-10-18-5-6-19(11-17)26(18)21(27)12-25-15(3)9-14(2)24-22(25)28/h4,7-9,17-19H,5-6,10-12H2,1-3H3/t17?,18-,19+.
What are the key properties of 1-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one?
1-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-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 1-[2-[(1S,5R)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 70725450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).