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

C29H33FN2O2 — CID 23440810

IUPAC2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOc1ccc2c(c1)CCN(c1cccc(F)c1)C2Cc1ccc(OCCC2CCCCN2)cc1
InChIInChI=1S/C29H33FN2O2/c30-23-4-3-6-25(20-23)32-16-13-22-19-26(33)9-12-28(22)29(32)18-21-7-10-27(11-8-21)34-17-14-24-5-1-2-15-31-24/h3-4,6-12,19-20,24,29,31,33H,1-2,5,13-18H2
InChIKeyKUJQAITZOGSNND-UHFFFAOYSA-N
MW460.59 g/mol
LogP5.79
Rot. Bonds7

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

2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 23440810) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID23440810
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC Name2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOc1ccc2c(c1)CCN(c1cccc(F)c1)C2Cc1ccc(OCCC2CCCCN2)cc1
InChIInChI=1S/C29H33FN2O2/c30-23-4-3-6-25(20-23)32-16-13-22-19-26(33)9-12-28(22)29(32)18-21-7-10-27(11-8-21)34-17-14-24-5-1-2-15-31-24/h3-4,6-12,19-20,24,29,31,33H,1-2,5,13-18H2
InChIKeyKUJQAITZOGSNND-UHFFFAOYSA-N
XLogP5.79
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 23440810) is 2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is Oc1ccc2c(c1)CCN(c1cccc(F)c1)C2Cc1ccc(OCCC2CCCCN2)cc1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is KUJQAITZOGSNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O2/c30-23-4-3-6-25(20-23)32-16-13-22-19-26(33)9-12-28(22)29(32)18-21-7-10-27(11-8-21)34-17-14-24-5-1-2-15-31-24/h3-4,6-12,19-20,24,29,31,33H,1-2,5,13-18H2.
What are the key properties of 2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 460.59 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 23440810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).