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

C23H28FNO3 — CID 665881

IUPAC(1R,4aS,8aS)-2-[(2-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCOc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2Cc2ccccc2F)ccc1O
InChIInChI=1S/C23H28FNO3/c1-28-21-14-16(9-10-20(21)26)22-18-7-4-5-11-23(18,27)12-13-25(22)15-17-6-2-3-8-19(17)24/h2-3,6,8-10,14,18,22,26-27H,4-5,7,11-13,15H2,1H3/t18-,22-,23-/m0/s1
InChIKeyNAGZFNUFYITIPH-TZYHBYERSA-N
MW385.48 g/mol
LogP4.41
Rot. Bonds4

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

(1R,4aS,8aS)-2-[(2-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 665881) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is (1R,4aS,8aS)-2-[(2-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name(1R,4aS,8aS)-2-[(2-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID665881
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name(1R,4aS,8aS)-2-[(2-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCOc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2Cc2ccccc2F)ccc1O
InChIInChI=1S/C23H28FNO3/c1-28-21-14-16(9-10-20(21)26)22-18-7-4-5-11-23(18,27)12-13-25(22)15-17-6-2-3-8-19(17)24/h2-3,6,8-10,14,18,22,26-27H,4-5,7,11-13,15H2,1H3/t18-,22-,23-/m0/s1
InChIKeyNAGZFNUFYITIPH-TZYHBYERSA-N
XLogP4.41
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,8aS)-2-[(2-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of (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) is (1R,4aS,8aS)-2-[(2-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for (1R,4aS,8aS)-2-[(2-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for (1R,4aS,8aS)-2-[(2-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is COc1cc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2Cc2ccccc2F)ccc1O.
What is the InChIKey of (1R,4aS,8aS)-2-[(2-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is NAGZFNUFYITIPH-TZYHBYERSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-28-21-14-16(9-10-20(21)26)22-18-7-4-5-11-23(18,27)12-13-25(22)15-17-6-2-3-8-19(17)24/h2-3,6,8-10,14,18,22,26-27H,4-5,7,11-13,15H2,1H3/t18-,22-,23-/m0/s1.
What are the key properties of (1R,4aS,8aS)-2-[(2-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
(1R,4aS,8aS)-2-[(2-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 385.48 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,8aS)-2-[(2-fluorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 665881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).