1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone

C17H22FNO2 — CID 81095824

IUPAC1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC3(O)CCCCC3C2)c(F)c1
InChIInChI=1S/C17H22FNO2/c1-12(20)13-5-6-16(15(18)10-13)19-9-8-17(21)7-3-2-4-14(17)11-19/h5-6,10,14,21H,2-4,7-9,11H2,1H3
InChIKeyOKGWUWFEGJJSTH-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.16
Rot. Bonds2

About 1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone

1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone (PubChem CID 81095824) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone
PubChem CID81095824
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC3(O)CCCCC3C2)c(F)c1
InChIInChI=1S/C17H22FNO2/c1-12(20)13-5-6-16(15(18)10-13)19-9-8-17(21)7-3-2-4-14(17)11-19/h5-6,10,14,21H,2-4,7-9,11H2,1H3
InChIKeyOKGWUWFEGJJSTH-UHFFFAOYSA-N
XLogP3.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide
CID 81096252
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid
CID 81108525
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide
CID 81099253
1-[3-fluoro-4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]ethanone
CID 63170198
2-[2-(1-aminoethyl)-4-fluorophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81095350
2-(2-amino-4-chloro-5-fluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097818
1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone
CID 104690171
2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81095413
1-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]ethanone
CID 66393471
1-[3-fluoro-4-(4-methylsulfanylpiperidin-1-yl)phenyl]ethanone
CID 114237147
1-[4-(4-tert-butylpiperidin-1-yl)-3-fluorophenyl]ethanone
CID 62091090
2-[2-(trifluoromethyl)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81098236

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone (CID 81095824) is 1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone is CC(=O)c1ccc(N2CCC3(O)CCCCC3C2)c(F)c1.
What is the InChIKey of 1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone?
The InChIKey is OKGWUWFEGJJSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-12(20)13-5-6-16(15(18)10-13)19-9-8-17(21)7-3-2-4-14(17)11-19/h5-6,10,14,21H,2-4,7-9,11H2,1H3.
What are the key properties of 1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone?
1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone has a molecular weight of 291.37 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone is sourced from PubChem (CID 81095824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).