5-bromo-1-(5-chloro-2-hydroxyphenyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C16H12BrClFNO3 — CID 141315146

IUPAC5-bromo-1-(5-chloro-2-hydroxyphenyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2c(ccc(F)c2Br)C1c1cc(Cl)ccc1O
InChIInChI=1S/C16H12BrClFNO3/c17-14-9-5-6-20(16(22)23)15(10(9)2-3-12(14)19)11-7-8(18)1-4-13(11)21/h1-4,7,15,21H,5-6H2,(H,22,23)
InChIKeyOSPQVZAIKHFFLF-UHFFFAOYSA-N
MW400.63 g/mol
LogP4.57
Rot. Bonds1

About 5-bromo-1-(5-chloro-2-hydroxyphenyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

5-bromo-1-(5-chloro-2-hydroxyphenyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 141315146) has the molecular formula C16H12BrClFNO3 and a molecular weight of 400.63 g/mol. Its IUPAC name is 5-bromo-1-(5-chloro-2-hydroxyphenyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-(5-chloro-2-hydroxyphenyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID141315146
Molecular FormulaC16H12BrClFNO3
Molecular Weight400.63 g/mol
Exact Mass398.97
IUPAC Name5-bromo-1-(5-chloro-2-hydroxyphenyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2c(ccc(F)c2Br)C1c1cc(Cl)ccc1O
InChIInChI=1S/C16H12BrClFNO3/c17-14-9-5-6-20(16(22)23)15(10(9)2-3-12(14)19)11-7-8(18)1-4-13(11)21/h1-4,7,15,21H,5-6H2,(H,22,23)
InChIKeyOSPQVZAIKHFFLF-UHFFFAOYSA-N
XLogP4.57
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[1-(5-chloro-2-hydroxyphenyl)-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methylphenyl)propan-1-one
CID 174684939
4-(5-chloro-2-hydroxyphenyl)piperidine-1-carboxylic acid
CID 66905730
6-hydroxy-5-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 118959233
1-[2-(carboxymethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 66654330
3-(3-chlorophenyl)-1-[1-(5-fluoro-2-hydroxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 174673356
benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387264
2-(2,4-dichlorophenyl)-3-oxopiperazine-1-carboxylic acid
CID 22037161
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(3-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654127
1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 21266277
1-[2-(carboxymethoxy)-5-fluorophenyl]-5,7-difluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 141396371
2-[4-chloro-2-[(1S)-5,6-difluoro-2-[(4-methylpyrazol-1-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66653785
2-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidine-5-carboxylic acid
CID 5003520

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(5-chloro-2-hydroxyphenyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 5-bromo-1-(5-chloro-2-hydroxyphenyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 141315146) is 5-bromo-1-(5-chloro-2-hydroxyphenyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 5-bromo-1-(5-chloro-2-hydroxyphenyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 5-bromo-1-(5-chloro-2-hydroxyphenyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1CCc2c(ccc(F)c2Br)C1c1cc(Cl)ccc1O.
What is the InChIKey of 5-bromo-1-(5-chloro-2-hydroxyphenyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is OSPQVZAIKHFFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClFNO3/c17-14-9-5-6-20(16(22)23)15(10(9)2-3-12(14)19)11-7-8(18)1-4-13(11)21/h1-4,7,15,21H,5-6H2,(H,22,23).
What are the key properties of 5-bromo-1-(5-chloro-2-hydroxyphenyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
5-bromo-1-(5-chloro-2-hydroxyphenyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 400.63 g/mol, XLogP of 4.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(5-chloro-2-hydroxyphenyl)-6-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 141315146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).