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

C26H23BN4O2 — CID 167701197

IUPAC4-amino-3-(1-hydroxy-2-phenyl-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
SMILESNCC(C(=O)Cc1ccc2cnccc2c1)c1ccc2c(c1)C=NN(c1ccccc1)B2O
InChIInChI=1S/C26H23BN4O2/c28-15-24(26(32)13-18-6-7-21-16-29-11-10-19(21)12-18)20-8-9-25-22(14-20)17-30-31(27(25)33)23-4-2-1-3-5-23/h1-12,14,16-17,24,33H,13,15,28H2
InChIKeyYKJXTLRVFBRKOU-UHFFFAOYSA-N
MW434.31 g/mol
LogP2.63
Rot. Bonds6

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

4-amino-3-(1-hydroxy-2-phenyl-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one (PubChem CID 167701197) has the molecular formula C26H23BN4O2 and a molecular weight of 434.31 g/mol. Its IUPAC name is 4-amino-3-(1-hydroxy-2-phenyl-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one.

Molecular Properties

Compound Name4-amino-3-(1-hydroxy-2-phenyl-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
PubChem CID167701197
Molecular FormulaC26H23BN4O2
Molecular Weight434.31 g/mol
Exact Mass434.19
IUPAC Name4-amino-3-(1-hydroxy-2-phenyl-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
SMILESNCC(C(=O)Cc1ccc2cnccc2c1)c1ccc2c(c1)C=NN(c1ccccc1)B2O
InChIInChI=1S/C26H23BN4O2/c28-15-24(26(32)13-18-6-7-21-16-29-11-10-19(21)12-18)20-8-9-25-22(14-20)17-30-31(27(25)33)23-4-2-1-3-5-23/h1-12,14,16-17,24,33H,13,15,28H2
InChIKeyYKJXTLRVFBRKOU-UHFFFAOYSA-N
XLogP2.63
TPSA91.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(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
7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one
CID 167660511
4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167688297
4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one
CID 157297734
(3S)-4-amino-3-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167684607
(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-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167674562
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane
CID 167561297
tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane
CID 159740251
(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167666036

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1-hydroxy-2-phenyl-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one?
The IUPAC name of 4-amino-3-(1-hydroxy-2-phenyl-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one (CID 167701197) is 4-amino-3-(1-hydroxy-2-phenyl-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one.
What is the SMILES notation for 4-amino-3-(1-hydroxy-2-phenyl-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one?
The canonical SMILES for 4-amino-3-(1-hydroxy-2-phenyl-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one is NCC(C(=O)Cc1ccc2cnccc2c1)c1ccc2c(c1)C=NN(c1ccccc1)B2O.
What is the InChIKey of 4-amino-3-(1-hydroxy-2-phenyl-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one?
The InChIKey is YKJXTLRVFBRKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BN4O2/c28-15-24(26(32)13-18-6-7-21-16-29-11-10-19(21)12-18)20-8-9-25-22(14-20)17-30-31(27(25)33)23-4-2-1-3-5-23/h1-12,14,16-17,24,33H,13,15,28H2.
What are the key properties of 4-amino-3-(1-hydroxy-2-phenyl-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one?
4-amino-3-(1-hydroxy-2-phenyl-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one has a molecular weight of 434.31 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1-hydroxy-2-phenyl-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one is sourced from PubChem (CID 167701197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).