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

C20H19BN2O3 — CID 167684607

IUPAC(3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
SMILESNC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C20H19BN2O3/c22-10-18(15-3-4-17-12-26-21(25)19(17)9-15)20(24)8-13-1-2-16-11-23-6-5-14(16)7-13/h1-7,9,11,18,25H,8,10,12,22H2/t18-/m1/s1
InChIKeyKPIRJSAPZROWDZ-GOSISDBHSA-N
MW346.20 g/mol
LogP1.31
Rot. Bonds5

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

(3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one (PubChem CID 167684607) has the molecular formula C20H19BN2O3 and a molecular weight of 346.20 g/mol. Its IUPAC name is (3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
PubChem CID167684607
Molecular FormulaC20H19BN2O3
Molecular Weight346.20 g/mol
Exact Mass346.15
IUPAC Name(3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
SMILESNC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C20H19BN2O3/c22-10-18(15-3-4-17-12-26-21(25)19(17)9-15)20(24)8-13-1-2-16-11-23-6-5-14(16)7-13/h1-7,9,11,18,25H,8,10,12,22H2/t18-/m1/s1
InChIKeyKPIRJSAPZROWDZ-GOSISDBHSA-N
XLogP1.31
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-amino-3-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167580804
4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167688297
(3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane
CID 167559034
6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane
CID 167555636
4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one
CID 157297734
(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167544978
(3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one
CID 167702705
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane
CID 167561297
7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one
CID 167660511
2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane
CID 167544867
4-amino-3-(1-hydroxy-2-phenyl-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167701197
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane
CID 167567504

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one?
The IUPAC name of (3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one (CID 167684607) is (3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one.
What is the SMILES notation for (3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one?
The canonical SMILES for (3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one is NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of (3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one?
The InChIKey is KPIRJSAPZROWDZ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19BN2O3/c22-10-18(15-3-4-17-12-26-21(25)19(17)9-15)20(24)8-13-1-2-16-11-23-6-5-14(16)7-13/h1-7,9,11,18,25H,8,10,12,22H2/t18-/m1/s1.
What are the key properties of (3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one?
(3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one has a molecular weight of 346.20 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one is sourced from PubChem (CID 167684607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).