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

C16H20BBrN2O4 — CID 90645051

IUPAC[(1R)-1-[[2-(7-bromo-1-oxoisoquinolin-2-yl)acetyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)Cn1ccc2ccc(Br)cc2c1=O)B(O)O
InChIInChI=1S/C16H20BBrN2O4/c1-10(2)7-14(17(23)24)19-15(21)9-20-6-5-11-3-4-12(18)8-13(11)16(20)22/h3-6,8,10,14,23-24H,7,9H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyNMDMIYLRVMRXMM-AWEZNQCLSA-N
MW395.06 g/mol
LogP1.31
Rot. Bonds6

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

[(1R)-1-[[2-(7-bromo-1-oxoisoquinolin-2-yl)acetyl]amino]-3-methylbutyl]boronic acid (PubChem CID 90645051) has the molecular formula C16H20BBrN2O4 and a molecular weight of 395.06 g/mol. Its IUPAC name is [(1R)-1-[[2-(7-bromo-1-oxoisoquinolin-2-yl)acetyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-(7-bromo-1-oxoisoquinolin-2-yl)acetyl]amino]-3-methylbutyl]boronic acid
PubChem CID90645051
Molecular FormulaC16H20BBrN2O4
Molecular Weight395.06 g/mol
Exact Mass394.07
IUPAC Name[(1R)-1-[[2-(7-bromo-1-oxoisoquinolin-2-yl)acetyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)Cn1ccc2ccc(Br)cc2c1=O)B(O)O
InChIInChI=1S/C16H20BBrN2O4/c1-10(2)7-14(17(23)24)19-15(21)9-20-6-5-11-3-4-12(18)8-13(11)16(20)22/h3-6,8,10,14,23-24H,7,9H2,1-2H3,(H,19,21)/t14-/m0/s1
InChIKeyNMDMIYLRVMRXMM-AWEZNQCLSA-N
XLogP1.31
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.06
LogP ≤ 51.31
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-[[2-(7-bromo-1-oxoisoquinolin-2-yl)acetyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-(7-bromo-1-oxoisoquinolin-2-yl)acetyl]amino]-3-methylbutyl]boronic acid (CID 90645051) is [(1R)-1-[[2-(7-bromo-1-oxoisoquinolin-2-yl)acetyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-(7-bromo-1-oxoisoquinolin-2-yl)acetyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-(7-bromo-1-oxoisoquinolin-2-yl)acetyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)Cn1ccc2ccc(Br)cc2c1=O)B(O)O.
What is the InChIKey of [(1R)-1-[[2-(7-bromo-1-oxoisoquinolin-2-yl)acetyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is NMDMIYLRVMRXMM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20BBrN2O4/c1-10(2)7-14(17(23)24)19-15(21)9-20-6-5-11-3-4-12(18)8-13(11)16(20)22/h3-6,8,10,14,23-24H,7,9H2,1-2H3,(H,19,21)/t14-/m0/s1.
What are the key properties of [(1R)-1-[[2-(7-bromo-1-oxoisoquinolin-2-yl)acetyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[2-(7-bromo-1-oxoisoquinolin-2-yl)acetyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 395.06 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-(7-bromo-1-oxoisoquinolin-2-yl)acetyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 90645051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).