5-[(4-fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-6-ol

C21H21FN2O — CID 162646552

IUPAC5-[(4-fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-6-ol
SMILESOc1ccc2cnccc2c1C(c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C21H21FN2O/c22-17-7-4-15(5-8-17)21(24-12-2-1-3-13-24)20-18-10-11-23-14-16(18)6-9-19(20)25/h4-11,14,21,25H,1-3,12-13H2
InChIKeyXOCXNWTVYPHICX-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.65
Rot. Bonds3

About 5-[(4-fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-6-ol

5-[(4-fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-6-ol (PubChem CID 162646552) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-6-ol.

Molecular Properties

Compound Name5-[(4-fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-6-ol
PubChem CID162646552
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name5-[(4-fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-6-ol
SMILESOc1ccc2cnccc2c1C(c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C21H21FN2O/c22-17-7-4-15(5-8-17)21(24-12-2-1-3-13-24)20-18-10-11-23-14-16(18)6-9-19(20)25/h4-11,14,21,25H,1-3,12-13H2
InChIKeyXOCXNWTVYPHICX-UHFFFAOYSA-N
XLogP4.65
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-6-ol?
The IUPAC name of 5-[(4-fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-6-ol (CID 162646552) is 5-[(4-fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-6-ol.
What is the SMILES notation for 5-[(4-fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-6-ol?
The canonical SMILES for 5-[(4-fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-6-ol is Oc1ccc2cnccc2c1C(c1ccc(F)cc1)N1CCCCC1.
What is the InChIKey of 5-[(4-fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-6-ol?
The InChIKey is XOCXNWTVYPHICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c22-17-7-4-15(5-8-17)21(24-12-2-1-3-13-24)20-18-10-11-23-14-16(18)6-9-19(20)25/h4-11,14,21,25H,1-3,12-13H2.
What are the key properties of 5-[(4-fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-6-ol?
5-[(4-fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-6-ol has a molecular weight of 336.41 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)-piperidin-1-ylmethyl]isoquinolin-6-ol is sourced from PubChem (CID 162646552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).