2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-methylpiperidin-1-yl)ethanone

C21H29FN2O2 — CID 3228776

IUPAC2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)CN2C3CCC2CC(O)(c2ccc(F)cc2)C3)C1
InChIInChI=1S/C21H29FN2O2/c1-15-3-2-10-23(13-15)20(25)14-24-18-8-9-19(24)12-21(26,11-18)16-4-6-17(22)7-5-16/h4-7,15,18-19,26H,2-3,8-14H2,1H3
InChIKeyKJCWKGGMKKAAJS-UHFFFAOYSA-N
MW360.47 g/mol
LogP2.90
Rot. Bonds3

About 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-methylpiperidin-1-yl)ethanone

2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 3228776) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID3228776
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC Name2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)CN2C3CCC2CC(O)(c2ccc(F)cc2)C3)C1
InChIInChI=1S/C21H29FN2O2/c1-15-3-2-10-23(13-15)20(25)14-24-18-8-9-19(24)12-21(26,11-18)16-4-6-17(22)7-5-16/h4-7,15,18-19,26H,2-3,8-14H2,1H3
InChIKeyKJCWKGGMKKAAJS-UHFFFAOYSA-N
XLogP2.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-methylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

3-(2-Fluoro-phenyl)-8-(2-morpholin-4-yl-ethyl)-8-aza-bicyclo[3.2.1]octan-3-ol
CID 656041
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-(1-methylpiperidin-2-yl)methanone
CID 54587109
2-[4-(4-Fluoro-phenyl)-4-hydroxy-piperidin-1-yl]-N-(2-methyl-cyclohexyl)-acetamide
CID 650020
N-Allyl-2-[4-(4-fluoro-phenyl)-4-hydroxy-piperidin-1-yl]-acetamide
CID 653579
1-[3-(4-Fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-1-one
CID 3230886
Piperazine, 1-((4-hydroxy-4-phenyl-1-piperidinyl)acetyl)-4-(3-phenyl-2-propenyl)-, monohydrochloride, (E)-
CID 6448143
2-(4-Hydroxy-4-phenyl-piperidin-1-yl)-N-isopropyl-acetamide
CID 652677
2-[4-(2-fluorophenyl)-4-hydroxypiperidin-1-yl]-N-prop-2-enylacetamide
CID 3228760
N-tert-butyl-2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 3228809
1-[3-(2-Fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpropan-1-one
CID 3230887
Cyclobutyl-[3-hydroxy-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 16671826
1-[(3R)-3-(dimethylamino)-4-hydroxy-4-phenylpiperidin-1-yl]-2-methylpropan-1-one
CID 87053325

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-methylpiperidin-1-yl)ethanone (CID 3228776) is 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-methylpiperidin-1-yl)ethanone is CC1CCCN(C(=O)CN2C3CCC2CC(O)(c2ccc(F)cc2)C3)C1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is KJCWKGGMKKAAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O2/c1-15-3-2-10-23(13-15)20(25)14-24-18-8-9-19(24)12-21(26,11-18)16-4-6-17(22)7-5-16/h4-7,15,18-19,26H,2-3,8-14H2,1H3.
What are the key properties of 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-methylpiperidin-1-yl)ethanone?
2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 360.47 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 3228776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).