(1R,4aR,8aS)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C23H28FNO2 — CID 2009858

IUPAC(1R,4aR,8aS)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCOc1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2Cc2cccc(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/t21-,22-,23+/m0/s1
InChIKeyUVOCKBWJADXADZ-RJGXRXQPSA-N
MW369.48 g/mol
LogP4.70
Rot. Bonds4

About (1R,4aR,8aS)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

(1R,4aR,8aS)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 2009858) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is (1R,4aR,8aS)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(1R,4aR,8aS)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID2009858
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Name(1R,4aR,8aS)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCOc1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2Cc2cccc(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/t21-,22-,23+/m0/s1
InChIKeyUVOCKBWJADXADZ-RJGXRXQPSA-N
XLogP4.70
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 11888602
(1S,4aR,8aR)-1-(2-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 6357852
2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile
CID 7537881
(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
1-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 20895836
(1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 7353967
(1R,4aS,8aS)-2-[(2-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 665881
(1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 40627381
(1S,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 7177303
2-[(1S,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide
CID 98354755
1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
CID 11875023
2-[(1R,4aR,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 6576280

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,8aS)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (1R,4aR,8aS)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 2009858) is (1R,4aR,8aS)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (1R,4aR,8aS)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (1R,4aR,8aS)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is COc1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2Cc2cccc(F)c2)cc1.
What is the InChIKey of (1R,4aR,8aS)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is UVOCKBWJADXADZ-RJGXRXQPSA-N. 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/t21-,22-,23+/m0/s1.
What are the key properties of (1R,4aR,8aS)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(1R,4aR,8aS)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 369.48 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,8aS)-2-[(3-fluorophenyl)methyl]-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 2009858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).