6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C10H9BrFNO2 — CID 175442568

IUPAC6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2cc(Br)cc(F)c2C1
InChIInChI=1S/C10H9BrFNO2/c11-7-3-6-1-2-13(10(14)15)5-8(6)9(12)4-7/h3-4H,1-2,5H2,(H,14,15)
InChIKeyHFQASGZNJBWYHF-UHFFFAOYSA-N
MW274.09 g/mol
LogP2.62
Rot. Bonds

About 6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 175442568) has the molecular formula C10H9BrFNO2 and a molecular weight of 274.09 g/mol. Its IUPAC name is 6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID175442568
Molecular FormulaC10H9BrFNO2
Molecular Weight274.09 g/mol
Exact Mass272.98
IUPAC Name6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C(O)N1CCc2cc(Br)cc(F)c2C1
InChIInChI=1S/C10H9BrFNO2/c11-7-3-6-1-2-13(10(14)15)5-8(6)9(12)4-7/h3-4H,1-2,5H2,(H,14,15)
InChIKeyHFQASGZNJBWYHF-UHFFFAOYSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.09
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]propanoic acid
CID 122017991
8-bromo-6-chloro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175518066
1-(6-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 75442723
2,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-5-carboxylic acid
CID 68725346
5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid
CID 120552663
5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid
CID 120552668
8-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175983212
4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022945
6-oxo-1,3,4,7-tetrahydro-2,7-naphthyridine-2-carboxylic acid
CID 69401533
3-bromo-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylic acid
CID 175172820
1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 166198152
tert-butyl 9-bromo-7-fluoro-3,4-dihydro-1H-benzo[h][2,6]naphthyridine-2-carboxylate
CID 175991337

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 175442568) is 6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C(O)N1CCc2cc(Br)cc(F)c2C1.
What is the InChIKey of 6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is HFQASGZNJBWYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO2/c11-7-3-6-1-2-13(10(14)15)5-8(6)9(12)4-7/h3-4H,1-2,5H2,(H,14,15).
What are the key properties of 6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 274.09 g/mol, XLogP of 2.62, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 175442568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).