3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,4-difluorophenyl)-3-methyl-3,4-dihydroisoquinolin-1-yl]phenol

C28H20BrF4NO — CID 166792313

IUPAC3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,4-difluorophenyl)-3-methyl-3,4-dihydroisoquinolin-1-yl]phenol
SMILESC[C@@H]1Cc2ccccc2[C@@](c2cccc(O)c2)(c2c(F)cc(Br)cc2F)N1c1ccc(F)cc1F
InChIInChI=1S/C28H20BrF4NO/c1-16-11-17-5-2-3-8-22(17)28(18-6-4-7-21(35)12-18,27-24(32)13-19(29)14-25(27)33)34(16)26-10-9-20(30)15-23(26)31/h2-10,12-16,35H,11H2,1H3/t16-,28+/m1/s1
InChIKeyAOPIPIQWLGJPOD-HJWYETAXSA-N
MW542.37 g/mol
LogP7.45
Rot. Bonds3

About 3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,4-difluorophenyl)-3-methyl-3,4-dihydroisoquinolin-1-yl]phenol

3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,4-difluorophenyl)-3-methyl-3,4-dihydroisoquinolin-1-yl]phenol (PubChem CID 166792313) has the molecular formula C28H20BrF4NO and a molecular weight of 542.37 g/mol. Its IUPAC name is 3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,4-difluorophenyl)-3-methyl-3,4-dihydroisoquinolin-1-yl]phenol.

Molecular Properties

Compound Name3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,4-difluorophenyl)-3-methyl-3,4-dihydroisoquinolin-1-yl]phenol
PubChem CID166792313
Molecular FormulaC28H20BrF4NO
Molecular Weight542.37 g/mol
Exact Mass541.07
IUPAC Name3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,4-difluorophenyl)-3-methyl-3,4-dihydroisoquinolin-1-yl]phenol
SMILESC[C@@H]1Cc2ccccc2[C@@](c2cccc(O)c2)(c2c(F)cc(Br)cc2F)N1c1ccc(F)cc1F
InChIInChI=1S/C28H20BrF4NO/c1-16-11-17-5-2-3-8-22(17)28(18-6-4-7-21(35)12-18,27-24(32)13-19(29)14-25(27)33)34(16)26-10-9-20(30)15-23(26)31/h2-10,12-16,35H,11H2,1H3/t16-,28+/m1/s1
InChIKeyAOPIPIQWLGJPOD-HJWYETAXSA-N
XLogP7.45
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.37
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,4-difluorophenyl)-3-methyl-3,4-dihydroisoquinolin-1-yl]phenol?
The IUPAC name of 3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,4-difluorophenyl)-3-methyl-3,4-dihydroisoquinolin-1-yl]phenol (CID 166792313) is 3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,4-difluorophenyl)-3-methyl-3,4-dihydroisoquinolin-1-yl]phenol.
What is the SMILES notation for 3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,4-difluorophenyl)-3-methyl-3,4-dihydroisoquinolin-1-yl]phenol?
The canonical SMILES for 3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,4-difluorophenyl)-3-methyl-3,4-dihydroisoquinolin-1-yl]phenol is C[C@@H]1Cc2ccccc2[C@@](c2cccc(O)c2)(c2c(F)cc(Br)cc2F)N1c1ccc(F)cc1F.
What is the InChIKey of 3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,4-difluorophenyl)-3-methyl-3,4-dihydroisoquinolin-1-yl]phenol?
The InChIKey is AOPIPIQWLGJPOD-HJWYETAXSA-N. The full InChI is InChI=1S/C28H20BrF4NO/c1-16-11-17-5-2-3-8-22(17)28(18-6-4-7-21(35)12-18,27-24(32)13-19(29)14-25(27)33)34(16)26-10-9-20(30)15-23(26)31/h2-10,12-16,35H,11H2,1H3/t16-,28+/m1/s1.
What are the key properties of 3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,4-difluorophenyl)-3-methyl-3,4-dihydroisoquinolin-1-yl]phenol?
3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,4-difluorophenyl)-3-methyl-3,4-dihydroisoquinolin-1-yl]phenol has a molecular weight of 542.37 g/mol, XLogP of 7.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,4-difluorophenyl)-3-methyl-3,4-dihydroisoquinolin-1-yl]phenol is sourced from PubChem (CID 166792313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).