4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one

C19H18BN3O3 — CID 167688297

IUPAC4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
SMILESNCC(C(=O)Cc1ccc2cnccc2c1)c1ccc2c(c1)NOB2O
InChIInChI=1S/C19H18BN3O3/c21-10-16(14-3-4-17-18(9-14)23-26-20(17)25)19(24)8-12-1-2-15-11-22-6-5-13(15)7-12/h1-7,9,11,16,23,25H,8,10,21H2
InChIKeyWNTSJOJXJUIJHL-UHFFFAOYSA-N
MW347.18 g/mol
LogP1.13
Rot. Bonds5

About 4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one

4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one (PubChem CID 167688297) has the molecular formula C19H18BN3O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is 4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one.

Molecular Properties

Compound Name4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
PubChem CID167688297
Molecular FormulaC19H18BN3O3
Molecular Weight347.18 g/mol
Exact Mass347.14
IUPAC Name4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
SMILESNCC(C(=O)Cc1ccc2cnccc2c1)c1ccc2c(c1)NOB2O
InChIInChI=1S/C19H18BN3O3/c21-10-16(14-3-4-17-18(9-14)23-26-20(17)25)19(24)8-12-1-2-15-11-22-6-5-13(15)7-12/h1-7,9,11,16,23,25H,8,10,21H2
InChIKeyWNTSJOJXJUIJHL-UHFFFAOYSA-N
XLogP1.13
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one?
The IUPAC name of 4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one (CID 167688297) is 4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one.
What is the SMILES notation for 4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one?
The canonical SMILES for 4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one is NCC(C(=O)Cc1ccc2cnccc2c1)c1ccc2c(c1)NOB2O.
What is the InChIKey of 4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one?
The InChIKey is WNTSJOJXJUIJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BN3O3/c21-10-16(14-3-4-17-18(9-14)23-26-20(17)25)19(24)8-12-1-2-15-11-22-6-5-13(15)7-12/h1-7,9,11,16,23,25H,8,10,21H2.
What are the key properties of 4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one?
4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one has a molecular weight of 347.18 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one is sourced from PubChem (CID 167688297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).