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

C29H33FN2O2 — CID 69314340

IUPAC2-(4-fluorophenyl)-1-[[3-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1cccc(OCCC2CCCCN2)c1
InChIInChI=1S/C29H33FN2O2/c30-23-7-9-25(10-8-23)32-16-13-22-20-26(33)11-12-28(22)29(32)19-21-4-3-6-27(18-21)34-17-14-24-5-1-2-15-31-24/h3-4,6-12,18,20,24,29,31,33H,1-2,5,13-17,19H2
InChIKeyPXKVRJZHFLUIFA-UHFFFAOYSA-N
MW460.59 g/mol
LogP5.79
Rot. Bonds7

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

2-(4-fluorophenyl)-1-[[3-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 69314340) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[[3-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[[3-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID69314340
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC Name2-(4-fluorophenyl)-1-[[3-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1cccc(OCCC2CCCCN2)c1
InChIInChI=1S/C29H33FN2O2/c30-23-7-9-25(10-8-23)32-16-13-22-20-26(33)11-12-28(22)29(32)19-21-4-3-6-27(18-21)34-17-14-24-5-1-2-15-31-24/h3-4,6-12,18,20,24,29,31,33H,1-2,5,13-17,19H2
InChIKeyPXKVRJZHFLUIFA-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

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

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Related Compounds

2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 23440810
2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide
CID 69317000
2-methyl-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 69311695
2-(4-fluoro-2-methylphenyl)-6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 23440826
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 12070072
N-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-2-ylacetamide
CID 69327828
1-[[4-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 12070098
2-(4-fluorophenyl)-6-methoxy-1-[[3-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 23440862
2-(4-fluorophenyl)-1-[2-[4-(1-piperidin-2-ylethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 23440902
cyclohexyl-[6-phenylmethoxy-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 69314460
2-(4-fluorophenyl)-1-[[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 23440905
1-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 22960519

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[[3-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-(4-fluorophenyl)-1-[[3-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 69314340) is 2-(4-fluorophenyl)-1-[[3-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[[3-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-(4-fluorophenyl)-1-[[3-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is Oc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1cccc(OCCC2CCCCN2)c1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[[3-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is PXKVRJZHFLUIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O2/c30-23-7-9-25(10-8-23)32-16-13-22-20-26(33)11-12-28(22)29(32)19-21-4-3-6-27(18-21)34-17-14-24-5-1-2-15-31-24/h3-4,6-12,18,20,24,29,31,33H,1-2,5,13-17,19H2.
What are the key properties of 2-(4-fluorophenyl)-1-[[3-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
2-(4-fluorophenyl)-1-[[3-(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-(4-fluorophenyl)-1-[[3-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 69314340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).