(1R,2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol

C22H26FNO2 — CID 122181179

IUPAC(1R,2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol
SMILESO[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCc2ccccc2C1
InChIInChI=1S/C22H26FNO2/c23-19-7-5-16(6-8-19)15-26-20-9-10-22(25)21(13-20)24-12-11-17-3-1-2-4-18(17)14-24/h1-8,20-22,25H,9-15H2/t20-,21-,22-/m1/s1
InChIKeyIMIKZLXVBIEBOV-YPAWHYETSA-N
MW355.45 g/mol
LogP3.68
Rot. Bonds4

About (1R,2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol

(1R,2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol (PubChem CID 122181179) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is (1R,2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol
PubChem CID122181179
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Name(1R,2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol
SMILESO[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCc2ccccc2C1
InChIInChI=1S/C22H26FNO2/c23-19-7-5-16(6-8-19)15-26-20-9-10-22(25)21(13-20)24-12-11-17-3-1-2-4-18(17)14-24/h1-8,20-22,25H,9-15H2/t20-,21-,22-/m1/s1
InChIKeyIMIKZLXVBIEBOV-YPAWHYETSA-N
XLogP3.68
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol?
The IUPAC name of (1R,2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol (CID 122181179) is (1R,2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol.
What is the SMILES notation for (1R,2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol?
The canonical SMILES for (1R,2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol is O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCc2ccccc2C1.
What is the InChIKey of (1R,2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol?
The InChIKey is IMIKZLXVBIEBOV-YPAWHYETSA-N. The full InChI is InChI=1S/C22H26FNO2/c23-19-7-5-16(6-8-19)15-26-20-9-10-22(25)21(13-20)24-12-11-17-3-1-2-4-18(17)14-24/h1-8,20-22,25H,9-15H2/t20-,21-,22-/m1/s1.
What are the key properties of (1R,2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol?
(1R,2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol has a molecular weight of 355.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[(4-fluorophenyl)methoxy]cyclohexan-1-ol is sourced from PubChem (CID 122181179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).