[(1R)-1-[3-(7-bromo-1-oxoisoquinolin-2-yl)propanoylamino]-3-methylbutyl]boronic acid

C17H22BBrN2O4 — CID 90645052

IUPAC[(1R)-1-[3-(7-bromo-1-oxoisoquinolin-2-yl)propanoylamino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CCn1ccc2ccc(Br)cc2c1=O)B(O)O
InChIInChI=1S/C17H22BBrN2O4/c1-11(2)9-15(18(24)25)20-16(22)6-8-21-7-5-12-3-4-13(19)10-14(12)17(21)23/h3-5,7,10-11,15,24-25H,6,8-9H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyWREIZYPEAUQVDU-HNNXBMFYSA-N
MW409.09 g/mol
LogP1.70
Rot. Bonds7

About [(1R)-1-[3-(7-bromo-1-oxoisoquinolin-2-yl)propanoylamino]-3-methylbutyl]boronic acid

[(1R)-1-[3-(7-bromo-1-oxoisoquinolin-2-yl)propanoylamino]-3-methylbutyl]boronic acid (PubChem CID 90645052) has the molecular formula C17H22BBrN2O4 and a molecular weight of 409.09 g/mol. Its IUPAC name is [(1R)-1-[3-(7-bromo-1-oxoisoquinolin-2-yl)propanoylamino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[3-(7-bromo-1-oxoisoquinolin-2-yl)propanoylamino]-3-methylbutyl]boronic acid
PubChem CID90645052
Molecular FormulaC17H22BBrN2O4
Molecular Weight409.09 g/mol
Exact Mass408.09
IUPAC Name[(1R)-1-[3-(7-bromo-1-oxoisoquinolin-2-yl)propanoylamino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)CCn1ccc2ccc(Br)cc2c1=O)B(O)O
InChIInChI=1S/C17H22BBrN2O4/c1-11(2)9-15(18(24)25)20-16(22)6-8-21-7-5-12-3-4-13(19)10-14(12)17(21)23/h3-5,7,10-11,15,24-25H,6,8-9H2,1-2H3,(H,20,22)/t15-/m0/s1
InChIKeyWREIZYPEAUQVDU-HNNXBMFYSA-N
XLogP1.70
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.09
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-(7-bromo-1-oxoisoquinolin-2-yl)propanoylamino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[3-(7-bromo-1-oxoisoquinolin-2-yl)propanoylamino]-3-methylbutyl]boronic acid (CID 90645052) is [(1R)-1-[3-(7-bromo-1-oxoisoquinolin-2-yl)propanoylamino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[3-(7-bromo-1-oxoisoquinolin-2-yl)propanoylamino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[3-(7-bromo-1-oxoisoquinolin-2-yl)propanoylamino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)CCn1ccc2ccc(Br)cc2c1=O)B(O)O.
What is the InChIKey of [(1R)-1-[3-(7-bromo-1-oxoisoquinolin-2-yl)propanoylamino]-3-methylbutyl]boronic acid?
The InChIKey is WREIZYPEAUQVDU-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22BBrN2O4/c1-11(2)9-15(18(24)25)20-16(22)6-8-21-7-5-12-3-4-13(19)10-14(12)17(21)23/h3-5,7,10-11,15,24-25H,6,8-9H2,1-2H3,(H,20,22)/t15-/m0/s1.
What are the key properties of [(1R)-1-[3-(7-bromo-1-oxoisoquinolin-2-yl)propanoylamino]-3-methylbutyl]boronic acid?
[(1R)-1-[3-(7-bromo-1-oxoisoquinolin-2-yl)propanoylamino]-3-methylbutyl]boronic acid has a molecular weight of 409.09 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-(7-bromo-1-oxoisoquinolin-2-yl)propanoylamino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 90645052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).