2-(4-fluorophenyl)-1-[(4-piperidin-4-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol

C27H29FN2O — CID 18186405

IUPAC2-(4-fluorophenyl)-1-[(4-piperidin-4-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C27H29FN2O/c28-23-5-7-24(8-6-23)30-16-13-22-18-25(31)9-10-26(22)27(30)17-19-1-3-20(4-2-19)21-11-14-29-15-12-21/h1-10,18,21,27,29,31H,11-17H2
InChIKeyVEPJRZHKTRBCTA-UHFFFAOYSA-N
MW416.54 g/mol
LogP5.34
Rot. Bonds4

About 2-(4-fluorophenyl)-1-[(4-piperidin-4-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol

2-(4-fluorophenyl)-1-[(4-piperidin-4-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 18186405) has the molecular formula C27H29FN2O and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[(4-piperidin-4-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[(4-piperidin-4-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID18186405
Molecular FormulaC27H29FN2O
Molecular Weight416.54 g/mol
Exact Mass416.23
IUPAC Name2-(4-fluorophenyl)-1-[(4-piperidin-4-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C27H29FN2O/c28-23-5-7-24(8-6-23)30-16-13-22-18-25(31)9-10-26(22)27(30)17-19-1-3-20(4-2-19)21-11-14-29-15-12-21/h1-10,18,21,27,29,31H,11-17H2
InChIKeyVEPJRZHKTRBCTA-UHFFFAOYSA-N
XLogP5.34
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[(4-piperidin-4-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-(4-fluorophenyl)-1-[(4-piperidin-4-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 18186405) is 2-(4-fluorophenyl)-1-[(4-piperidin-4-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[(4-piperidin-4-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-(4-fluorophenyl)-1-[(4-piperidin-4-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol is Oc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(C2CCNCC2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[(4-piperidin-4-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is VEPJRZHKTRBCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O/c28-23-5-7-24(8-6-23)30-16-13-22-18-25(31)9-10-26(22)27(30)17-19-1-3-20(4-2-19)21-11-14-29-15-12-21/h1-10,18,21,27,29,31H,11-17H2.
What are the key properties of 2-(4-fluorophenyl)-1-[(4-piperidin-4-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
2-(4-fluorophenyl)-1-[(4-piperidin-4-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 416.54 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[(4-piperidin-4-ylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 18186405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).