2-[(3-bromo-5-methylphenyl)methyl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol

C17H17BrFNO — CID 166370470

IUPAC2-[(3-bromo-5-methylphenyl)methyl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCc1cc(Br)cc(CN2CCc3cc(O)cc(F)c3C2)c1
InChIInChI=1S/C17H17BrFNO/c1-11-4-12(6-14(18)5-11)9-20-3-2-13-7-15(21)8-17(19)16(13)10-20/h4-8,21H,2-3,9-10H2,1H3
InChIKeyXEHLPLZFLRVMOI-UHFFFAOYSA-N
MW350.23 g/mol
LogP4.16
Rot. Bonds2

About 2-[(3-bromo-5-methylphenyl)methyl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol

2-[(3-bromo-5-methylphenyl)methyl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 166370470) has the molecular formula C17H17BrFNO and a molecular weight of 350.23 g/mol. Its IUPAC name is 2-[(3-bromo-5-methylphenyl)methyl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-[(3-bromo-5-methylphenyl)methyl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID166370470
Molecular FormulaC17H17BrFNO
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC Name2-[(3-bromo-5-methylphenyl)methyl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol
SMILESCc1cc(Br)cc(CN2CCc3cc(O)cc(F)c3C2)c1
InChIInChI=1S/C17H17BrFNO/c1-11-4-12(6-14(18)5-11)9-20-3-2-13-7-15(21)8-17(19)16(13)10-20/h4-8,21H,2-3,9-10H2,1H3
InChIKeyXEHLPLZFLRVMOI-UHFFFAOYSA-N
XLogP4.16
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3-bromo-5-methylphenyl)methyl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol with MolForge

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Related Compounds

2-[(3-chloro-5-hydroxyphenyl)methyl]-6-fluoro-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 146097115
6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175442568
1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine
CID 172647837
(3S)-1-[(3-bromo-5-methylphenyl)methyl]-3-methoxypyrrolidine
CID 172647839
2,6-dibromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenol
CID 107740197
2-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114522494
2-[2-(azepan-1-yl)ethyl]-6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline
CID 166370466
2-[(3,5-difluorophenyl)methyl]-7-methoxy-3,4-dihydro-1H-isoquinolin-6-ol
CID 91227364
2-methyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918226
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3,5-dimethylphenol
CID 45486668
1-[(3,5-dimethylphenyl)methyl]pyrrolidine
CID 90278828
8-fluoro-N-hydroxy-2-[(3-methyl-3-azabicyclo[3.1.1]heptan-6-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 164868272

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methylphenyl)methyl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-[(3-bromo-5-methylphenyl)methyl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol (CID 166370470) is 2-[(3-bromo-5-methylphenyl)methyl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-[(3-bromo-5-methylphenyl)methyl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-[(3-bromo-5-methylphenyl)methyl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol is Cc1cc(Br)cc(CN2CCc3cc(O)cc(F)c3C2)c1.
What is the InChIKey of 2-[(3-bromo-5-methylphenyl)methyl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is XEHLPLZFLRVMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO/c1-11-4-12(6-14(18)5-11)9-20-3-2-13-7-15(21)8-17(19)16(13)10-20/h4-8,21H,2-3,9-10H2,1H3.
What are the key properties of 2-[(3-bromo-5-methylphenyl)methyl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol?
2-[(3-bromo-5-methylphenyl)methyl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 350.23 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methylphenyl)methyl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 166370470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).