2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol

C27H29FN2O — CID 11339036

IUPAC2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(F)c3)cc2)CC1
InChIInChI=1S/C27H29FN2O/c1-29-14-11-20(12-15-29)19-5-7-21(8-6-19)27-26-10-9-25(31)17-22(26)13-16-30(27)24-4-2-3-23(28)18-24/h2-10,17-18,20,27,31H,11-16H2,1H3
InChIKeyKLHXQTWUUYOBSL-UHFFFAOYSA-N
MW416.54 g/mol
LogP5.49
Rot. Bonds3

About 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol

2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 11339036) has the molecular formula C27H29FN2O and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID11339036
Molecular FormulaC27H29FN2O
Molecular Weight416.54 g/mol
Exact Mass416.23
IUPAC Name2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(F)c3)cc2)CC1
InChIInChI=1S/C27H29FN2O/c1-29-14-11-20(12-15-29)19-5-7-21(8-6-19)27-26-10-9-25(31)17-22(26)13-16-30(27)24-4-2-3-23(28)18-24/h2-10,17-18,20,27,31H,11-16H2,1H3
InChIKeyKLHXQTWUUYOBSL-UHFFFAOYSA-N
XLogP5.49
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.54
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 11339036) is 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol is CN1CCC(c2ccc(C3c4ccc(O)cc4CCN3c3cccc(F)c3)cc2)CC1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is KLHXQTWUUYOBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O/c1-29-14-11-20(12-15-29)19-5-7-21(8-6-19)27-26-10-9-25(31)17-22(26)13-16-30(27)24-4-2-3-23(28)18-24/h2-10,17-18,20,27,31H,11-16H2,1H3.
What are the key properties of 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 416.54 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[4-(1-methylpiperidin-4-yl)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 11339036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).