(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one

C20H19BN4O2 — CID 167666036

IUPAC(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one
SMILESNC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1cccc2c1C=NNB2O
InChIInChI=1S/C20H19BN4O2/c22-10-17(16-2-1-3-19-18(16)12-24-25-21(19)27)20(26)9-13-4-5-15-11-23-7-6-14(15)8-13/h1-8,11-12,17,25,27H,9-10,22H2/t17-/m1/s1
InChIKeyJBIGIAQZQYLZMW-QGZVFWFLSA-N
MW358.21 g/mol
LogP0.71
Rot. Bonds5

About (3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one

(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one (PubChem CID 167666036) has the molecular formula C20H19BN4O2 and a molecular weight of 358.21 g/mol. Its IUPAC name is (3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one
PubChem CID167666036
Molecular FormulaC20H19BN4O2
Molecular Weight358.21 g/mol
Exact Mass358.16
IUPAC Name(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one
SMILESNC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1cccc2c1C=NNB2O
InChIInChI=1S/C20H19BN4O2/c22-10-17(16-2-1-3-19-18(16)12-24-25-21(19)27)20(26)9-13-4-5-15-11-23-7-6-14(15)8-13/h1-8,11-12,17,25,27H,9-10,22H2/t17-/m1/s1
InChIKeyJBIGIAQZQYLZMW-QGZVFWFLSA-N
XLogP0.71
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane
CID 167650195
(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167544978
4-amino-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167674562
5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one
CID 167651402
(3S)-4-amino-3-(2,2-dihydroxy-3,3-dimethyl-3-azonia-2-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-7-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167554652
4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one
CID 157297734
4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167688297
(3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one
CID 167702705
4-amino-3-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167580804
(3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167684607
4-amino-3-(1-hydroxy-2-phenyl-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167701197
6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane
CID 167555636

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one?
The IUPAC name of (3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one (CID 167666036) is (3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one.
What is the SMILES notation for (3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one?
The canonical SMILES for (3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one is NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1cccc2c1C=NNB2O.
What is the InChIKey of (3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one?
The InChIKey is JBIGIAQZQYLZMW-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19BN4O2/c22-10-17(16-2-1-3-19-18(16)12-24-25-21(19)27)20(26)9-13-4-5-15-11-23-7-6-14(15)8-13/h1-8,11-12,17,25,27H,9-10,22H2/t17-/m1/s1.
What are the key properties of (3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one?
(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one has a molecular weight of 358.21 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one is sourced from PubChem (CID 167666036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).