7-(5-bromoisoquinolin-1-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C16H15BrN2O2 — CID 106536262

IUPAC7-(5-bromoisoquinolin-1-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2c1nccc2c(Br)cccc12
InChIInChI=1S/C16H15BrN2O2/c17-13-3-1-2-11-10(13)6-7-18-15(11)19-9-4-5-14(19)12(8-9)16(20)21/h1-3,6-7,9,12,14H,4-5,8H2,(H,20,21)
InChIKeyFAMQUYXJXVLLMC-UHFFFAOYSA-N
MW347.21 g/mol
LogP3.44
Rot. Bonds2

About 7-(5-bromoisoquinolin-1-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(5-bromoisoquinolin-1-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 106536262) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 7-(5-bromoisoquinolin-1-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(5-bromoisoquinolin-1-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID106536262
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name7-(5-bromoisoquinolin-1-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1N2c1nccc2c(Br)cccc12
InChIInChI=1S/C16H15BrN2O2/c17-13-3-1-2-11-10(13)6-7-18-15(11)19-9-4-5-14(19)12(8-9)16(20)21/h1-3,6-7,9,12,14H,4-5,8H2,(H,20,21)
InChIKeyFAMQUYXJXVLLMC-UHFFFAOYSA-N
XLogP3.44
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid
CID 106536499
4-(5-bromoisoquinolin-1-yl)thiomorpholine-3-carboxylic acid
CID 106536465
1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid
CID 106536146
7-(3-methylsulfonyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 114598308
1-(5-bromoisoquinolin-1-yl)-5-methylpiperidin-3-amine
CID 106540899
5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline
CID 106543296
7-(1-methoxycarbonylisoquinolin-5-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072440
7-(4-propan-2-yloxypyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 115974159
N-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine
CID 106540909
5-bromoisoquinoline-1-carboxylic acid
CID 71303705
7-(6-chloropyrazin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 114335453
ethyl 2-[(5-bromoisoquinolin-1-yl)-cyclopropylamino]acetate
CID 106541932

Frequently Asked Questions

What is the IUPAC name of 7-(5-bromoisoquinolin-1-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(5-bromoisoquinolin-1-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 106536262) is 7-(5-bromoisoquinolin-1-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(5-bromoisoquinolin-1-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(5-bromoisoquinolin-1-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1CC2CCC1N2c1nccc2c(Br)cccc12.
What is the InChIKey of 7-(5-bromoisoquinolin-1-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is FAMQUYXJXVLLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c17-13-3-1-2-11-10(13)6-7-18-15(11)19-9-4-5-14(19)12(8-9)16(20)21/h1-3,6-7,9,12,14H,4-5,8H2,(H,20,21).
What are the key properties of 7-(5-bromoisoquinolin-1-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(5-bromoisoquinolin-1-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 347.21 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-bromoisoquinolin-1-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 106536262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).