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

C30H35FN2O2 — CID 12070072

IUPAC1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C30H35FN2O2/c31-25-7-9-26(10-8-25)33-18-15-24-22-27(34)11-14-29(24)30(33)21-23-5-12-28(13-6-23)35-20-19-32-16-3-1-2-4-17-32/h5-14,22,30,34H,1-4,15-21H2
InChIKeyVQSKIODGPAXVTP-UHFFFAOYSA-N
MW474.62 g/mol
LogP6.13
Rot. Bonds7

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

1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 12070072) has the molecular formula C30H35FN2O2 and a molecular weight of 474.62 g/mol. Its IUPAC name is 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID12070072
Molecular FormulaC30H35FN2O2
Molecular Weight474.62 g/mol
Exact Mass474.27
IUPAC Name1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
SMILESOc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C30H35FN2O2/c31-25-7-9-26(10-8-25)33-18-15-24-22-27(34)11-14-29(24)30(33)21-23-5-12-28(13-6-23)35-20-19-32-16-3-1-2-4-17-32/h5-14,22,30,34H,1-4,15-21H2
InChIKeyVQSKIODGPAXVTP-UHFFFAOYSA-N
XLogP6.13
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
1-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 22960519
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-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
CID 22960502
1-[[4-[2-[ethyl(propyl)amino]ethoxy]phenyl]methyl]-2-(6-methyl-3-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-ol;2-(4-methylphenyl)-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 161051356
2-(3-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 23440810
2-(4-methylphenyl)-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 22960498
2-(4-fluorophenyl)-1-[[3-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 69314340
6-methoxy-2-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 22960586
2-methyl-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
CID 69311695
2-[[2-(4-fluorophenyl)-1-[[4-(2-piperidin-2-ylethoxy)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]oxy]acetamide
CID 69317000
ethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]prop-2-enoate
CID 58978015

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol (CID 12070072) is 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol is Oc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCN2CCCCCC2)cc1.
What is the InChIKey of 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is VQSKIODGPAXVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O2/c31-25-7-9-26(10-8-25)33-18-15-24-22-27(34)11-14-29(24)30(33)21-23-5-12-28(13-6-23)35-20-19-32-16-3-1-2-4-17-32/h5-14,22,30,34H,1-4,15-21H2.
What are the key properties of 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 474.62 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 12070072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).