5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid

C16H14BrNO4 — CID 120552663

IUPAC5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid
SMILESCc1cc(Br)cc2c1CN(C(=O)c1ccc(C(=O)O)o1)CC2
InChIInChI=1S/C16H14BrNO4/c1-9-6-11(17)7-10-4-5-18(8-12(9)10)15(19)13-2-3-14(22-13)16(20)21/h2-3,6-7H,4-5,8H2,1H3,(H,20,21)
InChIKeyKOGJFJSVIKWWTR-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.25
Rot. Bonds2

About 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid

5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid (PubChem CID 120552663) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid
PubChem CID120552663
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid
SMILESCc1cc(Br)cc2c1CN(C(=O)c1ccc(C(=O)O)o1)CC2
InChIInChI=1S/C16H14BrNO4/c1-9-6-11(17)7-10-4-5-18(8-12(9)10)15(19)13-2-3-14(22-13)16(20)21/h2-3,6-7H,4-5,8H2,1H3,(H,20,21)
InChIKeyKOGJFJSVIKWWTR-UHFFFAOYSA-N
XLogP3.25
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-3-carboxylic acid
CID 120552668
5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120822744
4-[(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022945
1-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 166198152
5-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-carboxylic acid
CID 106316251
6-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175442568
(6-bromo-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
CID 75399829
1-(5-methylfuran-2-carbonyl)pyrrolidin-3-one
CID 130884488
(5-bromofuran-2-yl)-(8-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 32849945
2-(5-chlorofuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557227
6-(5-bromofuran-2-carbonyl)-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
CID 91625140
(5-chlorofuran-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 113236859

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid?
The IUPAC name of 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid (CID 120552663) is 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid is Cc1cc(Br)cc2c1CN(C(=O)c1ccc(C(=O)O)o1)CC2.
What is the InChIKey of 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid?
The InChIKey is KOGJFJSVIKWWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-9-6-11(17)7-10-4-5-18(8-12(9)10)15(19)13-2-3-14(22-13)16(20)21/h2-3,6-7H,4-5,8H2,1H3,(H,20,21).
What are the key properties of 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid?
5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid has a molecular weight of 364.20 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-8-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)furan-2-carboxylic acid is sourced from PubChem (CID 120552663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).