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

C29H33FN2O2 — CID 23440905

IUPAC2-(4-fluorophenyl)-1-[[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCC(Oc1ccc(CC2c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1)C1CCCN1C
InChIInChI=1S/C29H33FN2O2/c1-20(28-4-3-16-31(28)2)34-26-12-5-21(6-13-26)18-29-27-14-11-25(33)19-22(27)15-17-32(29)24-9-7-23(30)8-10-24/h5-14,19-20,28-29,33H,3-4,15-18H2,1-2H3
InChIKeyCXCDSSRSTPQLFU-UHFFFAOYSA-N
MW460.59 g/mol
LogP5.74
Rot. Bonds6

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

2-(4-fluorophenyl)-1-[[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 23440905) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID23440905
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC Name2-(4-fluorophenyl)-1-[[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCC(Oc1ccc(CC2c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1)C1CCCN1C
InChIInChI=1S/C29H33FN2O2/c1-20(28-4-3-16-31(28)2)34-26-12-5-21(6-13-26)18-29-27-14-11-25(33)19-22(27)15-17-32(29)24-9-7-23(30)8-10-24/h5-14,19-20,28-29,33H,3-4,15-18H2,1-2H3
InChIKeyCXCDSSRSTPQLFU-UHFFFAOYSA-N
XLogP5.74
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 12070072
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)-1-[2-[4-(1-piperidin-2-ylethoxy)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 23440902
1-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 22960519
1-[[4-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 22960502
2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-1-ylacetamide
CID 69314421
ethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]prop-2-enoate
CID 58978015
2-(4-fluorophenyl)-1-[[3-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 69314340
2-(4-fluorophenyl)-6-methoxy-1-[[3-(1-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 23440862
2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 23440810
2-methyl-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 69311695
N-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]-2-piperidin-2-ylacetamide
CID 69327828

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-(4-fluorophenyl)-1-[[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 23440905) is 2-(4-fluorophenyl)-1-[[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-(4-fluorophenyl)-1-[[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is CC(Oc1ccc(CC2c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1)C1CCCN1C.
What is the InChIKey of 2-(4-fluorophenyl)-1-[[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is CXCDSSRSTPQLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O2/c1-20(28-4-3-16-31(28)2)34-26-12-5-21(6-13-26)18-29-27-14-11-25(33)19-22(27)15-17-32(29)24-9-7-23(30)8-10-24/h5-14,19-20,28-29,33H,3-4,15-18H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-1-[[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
2-(4-fluorophenyl)-1-[[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 460.59 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[[4-[1-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 23440905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).