2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide

C17H24FN2O2+ — CID 7353199

IUPAC2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide
SMILESNC(=O)C[NH+]1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O2/c18-13-6-4-12(5-7-13)16-14-3-1-2-8-17(14,22)9-10-20(16)11-15(19)21/h4-7,14,16,22H,1-3,8-11H2,(H2,19,21)/p+1/t14-,16+,17+/m1/s1
InChIKeyOVTYKIUGSFYWRG-PVAVHDDUSA-O
MW307.39 g/mol
LogP0.56
Rot. Bonds3

About 2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide

2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide (PubChem CID 7353199) has the molecular formula C17H24FN2O2+ and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide.

Molecular Properties

Compound Name2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide
PubChem CID7353199
Molecular FormulaC17H24FN2O2+
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide
SMILESNC(=O)C[NH+]1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H23FN2O2/c18-13-6-4-12(5-7-13)16-14-3-1-2-8-17(14,22)9-10-20(16)11-15(19)21/h4-7,14,16,22H,1-3,8-11H2,(H2,19,21)/p+1/t14-,16+,17+/m1/s1
InChIKeyOVTYKIUGSFYWRG-PVAVHDDUSA-O
XLogP0.56
TPSA67.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide with MolForge

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Related Compounds

2-[(1R,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide
CID 2003525
2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,5-dimethylphenyl)acetamide
CID 6586872
2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(4-methylphenyl)acetamide
CID 11907418
(1S,4aS,8aR)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7528476
2-[(1S,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile
CID 7537878
2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 11908277
(1R,4aS,8aS)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-4a-ol
CID 938804
ethyl (1R,4aR,8aS)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 11888580
ethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 7177214
(1R,4aS,8aR)-1-(4-fluorophenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7248162
2-[(1R,4aS,8aR)-4a-hydroxy-1-(2-methoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]-N-(4-chlorophenyl)acetamide
CID 7562021
(1R,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 2044040

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide?
The IUPAC name of 2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide (CID 7353199) is 2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide.
What is the SMILES notation for 2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide?
The canonical SMILES for 2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide is NC(=O)C[NH+]1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide?
The InChIKey is OVTYKIUGSFYWRG-PVAVHDDUSA-O. The full InChI is InChI=1S/C17H23FN2O2/c18-13-6-4-12(5-7-13)16-14-3-1-2-8-17(14,22)9-10-20(16)11-15(19)21/h4-7,14,16,22H,1-3,8-11H2,(H2,19,21)/p+1/t14-,16+,17+/m1/s1.
What are the key properties of 2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide?
2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide has a molecular weight of 307.39 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aS,8aR)-1-(4-fluorophenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetamide is sourced from PubChem (CID 7353199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).