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

C32H41FN2O2 — CID 22960519

IUPAC1-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCCCCN(CCCC)CCOc1ccc(CC2c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1
InChIInChI=1S/C32H41FN2O2/c1-3-5-18-34(19-6-4-2)21-22-37-30-14-7-25(8-15-30)23-32-31-16-13-29(36)24-26(31)17-20-35(32)28-11-9-27(33)10-12-28/h7-16,24,32,36H,3-6,17-23H2,1-2H3
InChIKeyDWVLYQHMICOLAP-UHFFFAOYSA-N
MW504.69 g/mol
LogP7.16
Rot. Bonds13

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

1-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 22960519) has the molecular formula C32H41FN2O2 and a molecular weight of 504.69 g/mol. Its IUPAC name is 1-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name1-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID22960519
Molecular FormulaC32H41FN2O2
Molecular Weight504.69 g/mol
Exact Mass504.32
IUPAC Name1-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCCCCN(CCCC)CCOc1ccc(CC2c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1
InChIInChI=1S/C32H41FN2O2/c1-3-5-18-34(19-6-4-2)21-22-37-30-14-7-25(8-15-30)23-32-31-16-13-29(36)24-26(31)17-20-35(32)28-11-9-27(33)10-12-28/h7-16,24,32,36H,3-6,17-23H2,1-2H3
InChIKeyDWVLYQHMICOLAP-UHFFFAOYSA-N
XLogP7.16
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 1-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol (CID 22960519) is 1-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 1-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 1-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol is CCCCN(CCCC)CCOc1ccc(CC2c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is DWVLYQHMICOLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN2O2/c1-3-5-18-34(19-6-4-2)21-22-37-30-14-7-25(8-15-30)23-32-31-16-13-29(36)24-26(31)17-20-35(32)28-11-9-27(33)10-12-28/h7-16,24,32,36H,3-6,17-23H2,1-2H3.
What are the key properties of 1-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol?
1-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 504.69 g/mol, XLogP of 7.16, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(dibutylamino)ethoxy]phenyl]methyl]-2-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 22960519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).