1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol

C22H18BrF2NO — CID 175545630

IUPAC1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCC1Cc2cc(O)ccc2C(c2c(F)cc(Br)cc2F)N1c1ccccc1
InChIInChI=1S/C22H18BrF2NO/c1-13-9-14-10-17(27)7-8-18(14)22(26(13)16-5-3-2-4-6-16)21-19(24)11-15(23)12-20(21)25/h2-8,10-13,22,27H,9H2,1H3
InChIKeyHZZWIWPIRJINRN-UHFFFAOYSA-N
MW430.29 g/mol
LogP5.97
Rot. Bonds2

About 1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol

1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 175545630) has the molecular formula C22H18BrF2NO and a molecular weight of 430.29 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID175545630
Molecular FormulaC22H18BrF2NO
Molecular Weight430.29 g/mol
Exact Mass429.05
IUPAC Name1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCC1Cc2cc(O)ccc2C(c2c(F)cc(Br)cc2F)N1c1ccccc1
InChIInChI=1S/C22H18BrF2NO/c1-13-9-14-10-17(27)7-8-18(14)22(26(13)16-5-3-2-4-6-16)21-19(24)11-15(23)12-20(21)25/h2-8,10-13,22,27H,9H2,1H3
InChIKeyHZZWIWPIRJINRN-UHFFFAOYSA-N
XLogP5.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.29
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol with MolForge

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Related Compounds

(1R,3R)-1-(4-bromo-2-fluorocyclopenta-2,4-dien-1-yl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 166807509
2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 175545641
methyl (E)-3-[3-fluoro-4-[(1S,3R)-6-hydroxy-3-methyl-2-(4-propan-2-ylphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]-5-methylphenyl]prop-2-enoate
CID 129312468
(3R)-1-(4-bromo-2-fluorophenyl)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 164922864
(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2-fluoro-2-methylpropyl)-3-methyl-3,4-dihydro-1H-isoquinoline
CID 175823440
[1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate
CID 166792316
(E)-3-[4-[2-(4-cyclopropylphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]prop-2-enoic acid
CID 129312477
1-[1-[4-[(1S,3R)-2-(2,2-difluoropropyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]piperidin-4-yl]piperidine-4-carboxylic acid
CID 164924536
[(3R)-2-(4-chlorophenyl)-1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl]boronic acid
CID 163955064
(1S,3R)-1-[2,6-difluoro-4-[3-(3-fluoropropyl)cyclobutyl]oxyphenyl]-2-(2,2-difluoropropyl)-3-methyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 170960023
[3-[(1R,3R)-1-(4-bromo-2,6-difluorophenyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-bicyclo[1.1.1]pentanyl]methanol
CID 164561337
3-[(1S,3R)-1-(4-bromo-2,6-difluorophenyl)-2-(2,4-difluorophenyl)-3-methyl-3,4-dihydroisoquinolin-1-yl]phenol
CID 166792313

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol (CID 175545630) is 1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol is CC1Cc2cc(O)ccc2C(c2c(F)cc(Br)cc2F)N1c1ccccc1.
What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is HZZWIWPIRJINRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF2NO/c1-13-9-14-10-17(27)7-8-18(14)22(26(13)16-5-3-2-4-6-16)21-19(24)11-15(23)12-20(21)25/h2-8,10-13,22,27H,9H2,1H3.
What are the key properties of 1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 430.29 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 175545630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).