(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

C23H29FNO2+ — CID 7528476

IUPAC(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
SMILESCOc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[NH+]2Cc2cccc(F)c2)cc1
InChIInChI=1S/C23H28FNO2/c1-27-20-10-8-18(9-11-20)22-21-7-2-3-12-23(21,26)13-14-25(22)16-17-5-4-6-19(24)15-17/h4-6,8-11,15,21-22,26H,2-3,7,12-14,16H2,1H3/p+1/t21-,22-,23+/m1/s1
InChIKeyUVOCKBWJADXADZ-ZLNRFVROSA-O
MW370.49 g/mol
LogP3.29
Rot. Bonds4

About (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

(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 (PubChem CID 7528476) has the molecular formula C23H29FNO2+ and a molecular weight of 370.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7528476
Molecular FormulaC23H29FNO2+
Molecular Weight370.49 g/mol
Exact Mass370.22
IUPAC Name(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
SMILESCOc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[NH+]2Cc2cccc(F)c2)cc1
InChIInChI=1S/C23H28FNO2/c1-27-20-10-8-18(9-11-20)22-21-7-2-3-12-23(21,26)13-14-25(22)16-17-5-4-6-19(24)15-17/h4-6,8-11,15,21-22,26H,2-3,7,12-14,16H2,1H3/p+1/t21-,22-,23+/m1/s1
InChIKeyUVOCKBWJADXADZ-ZLNRFVROSA-O
XLogP3.29
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-2-[(3-fluorophenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7529394
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
(1R,4aR,8aS)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 2009858
(1S,4aS,8aS)-1-(2,4-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7529549
(1R,4aS,8aR)-1-(2,5-dimethoxyphenyl)-2-[(2-fluorophenyl)methyl]-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7561489
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
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)-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
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
(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(2,5-dimethoxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7561356
2-[(1S,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-2-yl]acetonitrile
CID 7528531
1-[(3-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium
CID 2162791

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@H]2[C@H]3CCCC[C@]3(O)CC[NH+]2Cc2cccc(F)c2)cc1.
What is the InChIKey of (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?
The InChIKey is UVOCKBWJADXADZ-ZLNRFVROSA-O. The full InChI is InChI=1S/C23H28FNO2/c1-27-20-10-8-18(9-11-20)22-21-7-2-3-12-23(21,26)13-14-25(22)16-17-5-4-6-19(24)15-17/h4-6,8-11,15,21-22,26H,2-3,7,12-14,16H2,1H3/p+1/t21-,22-,23+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 370.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7528476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).