7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one

C21H21BN4O3 — CID 167660511

IUPAC7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one
SMILESCN1B(O)c2cc(C(CN)C(=O)Cc3ccc4cnccc4c3)ccc2NC1=O
InChIInChI=1S/C21H21BN4O3/c1-26-21(28)25-19-5-4-15(10-18(19)22(26)29)17(11-23)20(27)9-13-2-3-16-12-24-7-6-14(16)8-13/h2-8,10,12,17,29H,9,11,23H2,1H3,(H,25,28)
InChIKeyRWUNSWVOBKLAOJ-UHFFFAOYSA-N
MW388.24 g/mol
LogP1.25
Rot. Bonds5

About 7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one

7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one (PubChem CID 167660511) has the molecular formula C21H21BN4O3 and a molecular weight of 388.24 g/mol. Its IUPAC name is 7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one.

Molecular Properties

Compound Name7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one
PubChem CID167660511
Molecular FormulaC21H21BN4O3
Molecular Weight388.24 g/mol
Exact Mass388.17
IUPAC Name7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one
SMILESCN1B(O)c2cc(C(CN)C(=O)Cc3ccc4cnccc4c3)ccc2NC1=O
InChIInChI=1S/C21H21BN4O3/c1-26-21(28)25-19-5-4-15(10-18(19)22(26)29)17(11-23)20(27)9-13-2-3-16-12-24-7-6-14(16)8-13/h2-8,10,12,17,29H,9,11,23H2,1H3,(H,25,28)
InChIKeyRWUNSWVOBKLAOJ-UHFFFAOYSA-N
XLogP1.25
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.24
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(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-(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-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167544978
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
(3S)-4-amino-3-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane
CID 167559034
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane
CID 167561297
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-[(dimethylamino)methyl]phenyl]boronic acid;sulfane
CID 167567504
2-[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]oxaborolan-5-one;sulfane
CID 167544867

Frequently Asked Questions

What is the IUPAC name of 7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one?
The IUPAC name of 7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one (CID 167660511) is 7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one.
What is the SMILES notation for 7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one?
The canonical SMILES for 7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one is CN1B(O)c2cc(C(CN)C(=O)Cc3ccc4cnccc4c3)ccc2NC1=O.
What is the InChIKey of 7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one?
The InChIKey is RWUNSWVOBKLAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BN4O3/c1-26-21(28)25-19-5-4-15(10-18(19)22(26)29)17(11-23)20(27)9-13-2-3-16-12-24-7-6-14(16)8-13/h2-8,10,12,17,29H,9,11,23H2,1H3,(H,25,28).
What are the key properties of 7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one?
7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one has a molecular weight of 388.24 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one is sourced from PubChem (CID 167660511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).