5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one

C20H18BN3O4 — CID 167651402

IUPAC5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one
SMILESNC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1cccc2c1C(=O)NOB2O
InChIInChI=1S/C20H18BN3O4/c22-10-16(15-2-1-3-17-19(15)20(26)24-28-21(17)27)18(25)9-12-4-5-14-11-23-7-6-13(14)8-12/h1-8,11,16,27H,9-10,22H2,(H,24,26)/t16-/m1/s1
InChIKeyZQALWDXGRDRDAQ-MRXNPFEDSA-N
MW375.19 g/mol
LogP0.45
Rot. Bonds5

About 5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one

5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one (PubChem CID 167651402) has the molecular formula C20H18BN3O4 and a molecular weight of 375.19 g/mol. Its IUPAC name is 5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one.

Molecular Properties

Compound Name5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one
PubChem CID167651402
Molecular FormulaC20H18BN3O4
Molecular Weight375.19 g/mol
Exact Mass375.14
IUPAC Name5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one
SMILESNC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1cccc2c1C(=O)NOB2O
InChIInChI=1S/C20H18BN3O4/c22-10-16(15-2-1-3-17-19(15)20(26)24-28-21(17)27)18(25)9-12-4-5-14-11-23-7-6-13(14)8-12/h1-8,11,16,27H,9-10,22H2,(H,24,26)/t16-/m1/s1
InChIKeyZQALWDXGRDRDAQ-MRXNPFEDSA-N
XLogP0.45
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.19
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-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
6-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one;sulfane
CID 167555636
(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167666036
4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167688297
4-amino-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167674562
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
(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
(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167544978
3-amino-2-(1-hydroxy-4-oxo-2,3,1-benzoxazaborinin-7-yl)-N-isoquinolin-6-ylpropanamide
CID 174027464
(3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane
CID 167559034

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one?
The IUPAC name of 5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one (CID 167651402) is 5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one.
What is the SMILES notation for 5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one?
The canonical SMILES for 5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one is NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1cccc2c1C(=O)NOB2O.
What is the InChIKey of 5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one?
The InChIKey is ZQALWDXGRDRDAQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H18BN3O4/c22-10-16(15-2-1-3-17-19(15)20(26)24-28-21(17)27)18(25)9-12-4-5-14-11-23-7-6-13(14)8-12/h1-8,11,16,27H,9-10,22H2,(H,24,26)/t16-/m1/s1.
What are the key properties of 5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one?
5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one has a molecular weight of 375.19 g/mol, XLogP of 0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one is sourced from PubChem (CID 167651402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).