(1R,3R)-1-(4-bromo-2-fluorocyclopenta-2,4-dien-1-yl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol

C21H19BrFNO — CID 166807509

IUPAC(1R,3R)-1-(4-bromo-2-fluorocyclopenta-2,4-dien-1-yl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILESC[C@@H]1Cc2cc(O)ccc2[C@@H](C2C=C(Br)C=C2F)N1c1ccccc1
InChIInChI=1S/C21H19BrFNO/c1-13-9-14-10-17(25)7-8-18(14)21(19-11-15(22)12-20(19)23)24(13)16-5-3-2-4-6-16/h2-8,10-13,19,21,25H,9H2,1H3/t13-,19?,21+/m1/s1
InChIKeyPZXLBBZXUWNZQP-SNPHGEIZSA-N
MW400.29 g/mol
LogP5.65
Rot. Bonds2

About (1R,3R)-1-(4-bromo-2-fluorocyclopenta-2,4-dien-1-yl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol

(1R,3R)-1-(4-bromo-2-fluorocyclopenta-2,4-dien-1-yl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 166807509) has the molecular formula C21H19BrFNO and a molecular weight of 400.29 g/mol. Its IUPAC name is (1R,3R)-1-(4-bromo-2-fluorocyclopenta-2,4-dien-1-yl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name(1R,3R)-1-(4-bromo-2-fluorocyclopenta-2,4-dien-1-yl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID166807509
Molecular FormulaC21H19BrFNO
Molecular Weight400.29 g/mol
Exact Mass399.06
IUPAC Name(1R,3R)-1-(4-bromo-2-fluorocyclopenta-2,4-dien-1-yl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
SMILESC[C@@H]1Cc2cc(O)ccc2[C@@H](C2C=C(Br)C=C2F)N1c1ccccc1
InChIInChI=1S/C21H19BrFNO/c1-13-9-14-10-17(25)7-8-18(14)21(19-11-15(22)12-20(19)23)24(13)16-5-3-2-4-6-16/h2-8,10-13,19,21,25H,9H2,1H3/t13-,19?,21+/m1/s1
InChIKeyPZXLBBZXUWNZQP-SNPHGEIZSA-N
XLogP5.65
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.29
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,3R)-1-(4-bromo-2-fluorocyclopenta-2,4-dien-1-yl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol with MolForge

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Launch Full Analysis

Related Compounds

1-(4-bromo-2,6-difluorophenyl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 175545630
(3R)-2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-ol
CID 95432710
(3R)-1-(4-bromo-2-fluorophenyl)-3-methyl-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 164922864
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
(1S,2S)-1,2-dimethyl-2,3-dihydro-1H-inden-5-ol
CID 129379514
4-[(1R,3R)-3-methyl-6-phenylmethoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenol
CID 175126455
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
7-aminobicyclo[4.2.0]octa-1(6),2,4-trien-3-ol
CID 105427853
6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 22326243
3-methyl-1-phenyl-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 83970735
(1R,9R)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-5,13-diol
CID 15359812
methyl 4-[(1R,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]benzoate
CID 171719911

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-(4-bromo-2-fluorocyclopenta-2,4-dien-1-yl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of (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) is (1R,3R)-1-(4-bromo-2-fluorocyclopenta-2,4-dien-1-yl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for (1R,3R)-1-(4-bromo-2-fluorocyclopenta-2,4-dien-1-yl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for (1R,3R)-1-(4-bromo-2-fluorocyclopenta-2,4-dien-1-yl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol is C[C@@H]1Cc2cc(O)ccc2[C@@H](C2C=C(Br)C=C2F)N1c1ccccc1.
What is the InChIKey of (1R,3R)-1-(4-bromo-2-fluorocyclopenta-2,4-dien-1-yl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is PZXLBBZXUWNZQP-SNPHGEIZSA-N. The full InChI is InChI=1S/C21H19BrFNO/c1-13-9-14-10-17(25)7-8-18(14)21(19-11-15(22)12-20(19)23)24(13)16-5-3-2-4-6-16/h2-8,10-13,19,21,25H,9H2,1H3/t13-,19?,21+/m1/s1.
What are the key properties of (1R,3R)-1-(4-bromo-2-fluorocyclopenta-2,4-dien-1-yl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol?
(1R,3R)-1-(4-bromo-2-fluorocyclopenta-2,4-dien-1-yl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 400.29 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-(4-bromo-2-fluorocyclopenta-2,4-dien-1-yl)-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 166807509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).