2-(4-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol

C28H31FN2O2 — CID 10026593

IUPAC2-(4-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
InChIInChI=1S/C28H31FN2O2/c1-28(22-4-11-26(12-5-22)33-19-18-30-15-2-3-16-30)27-13-10-25(32)20-21(27)14-17-31(28)24-8-6-23(29)7-9-24/h4-13,20,32H,2-3,14-19H2,1H3
InChIKeyXAAZIBLMLWLEJF-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.33
Rot. Bonds6

About 2-(4-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol

2-(4-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (PubChem CID 10026593) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
PubChem CID10026593
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Name2-(4-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol
SMILESCC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1
InChIInChI=1S/C28H31FN2O2/c1-28(22-4-11-26(12-5-22)33-19-18-30-15-2-3-16-30)27-13-10-25(32)20-21(27)14-17-31(28)24-8-6-23(29)7-9-24/h4-13,20,32H,2-3,14-19H2,1H3
InChIKeyXAAZIBLMLWLEJF-UHFFFAOYSA-N
XLogP5.33
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The IUPAC name of 2-(4-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol (CID 10026593) is 2-(4-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The canonical SMILES for 2-(4-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is CC1(c2ccc(OCCN3CCCC3)cc2)c2ccc(O)cc2CCN1c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
The InChIKey is XAAZIBLMLWLEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2/c1-28(22-4-11-26(12-5-22)33-19-18-30-15-2-3-16-30)27-13-10-25(32)20-21(27)14-17-31(28)24-8-6-23(29)7-9-24/h4-13,20,32H,2-3,14-19H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol?
2-(4-fluorophenyl)-1-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol has a molecular weight of 446.57 g/mol, XLogP of 5.33, 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-methyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydroisoquinolin-6-ol is sourced from PubChem (CID 10026593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).