4-amino-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one

C22H22BN3O2 — CID 167674562

IUPAC4-amino-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one
SMILESCN1C=Cc2c(cccc2C(CN)C(=O)Cc2ccc3cnccc3c2)B1O
InChIInChI=1S/C22H22BN3O2/c1-26-10-8-19-18(3-2-4-21(19)23(26)28)20(13-24)22(27)12-15-5-6-17-14-25-9-7-16(17)11-15/h2-11,14,20,28H,12-13,24H2,1H3
InChIKeyUPVXBVPUPXMCFD-UHFFFAOYSA-N
MW371.25 g/mol
LogP1.69
Rot. Bonds5

About 4-amino-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one

4-amino-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one (PubChem CID 167674562) has the molecular formula C22H22BN3O2 and a molecular weight of 371.25 g/mol. Its IUPAC name is 4-amino-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one.

Molecular Properties

Compound Name4-amino-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one
PubChem CID167674562
Molecular FormulaC22H22BN3O2
Molecular Weight371.25 g/mol
Exact Mass371.18
IUPAC Name4-amino-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one
SMILESCN1C=Cc2c(cccc2C(CN)C(=O)Cc2ccc3cnccc3c2)B1O
InChIInChI=1S/C22H22BN3O2/c1-26-10-8-19-18(3-2-4-21(19)23(26)28)20(13-24)22(27)12-15-5-6-17-14-25-9-7-16(17)11-15/h2-11,14,20,28H,12-13,24H2,1H3
InChIKeyUPVXBVPUPXMCFD-UHFFFAOYSA-N
XLogP1.69
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167666036
(3S)-4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane
CID 167650195
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
(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-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one
CID 157297734
4-amino-3-(1-hydroxy-2-phenyl-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167701197
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-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167544978
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-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167684607

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one?
The IUPAC name of 4-amino-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one (CID 167674562) is 4-amino-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one.
What is the SMILES notation for 4-amino-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one?
The canonical SMILES for 4-amino-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one is CN1C=Cc2c(cccc2C(CN)C(=O)Cc2ccc3cnccc3c2)B1O.
What is the InChIKey of 4-amino-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one?
The InChIKey is UPVXBVPUPXMCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BN3O2/c1-26-10-8-19-18(3-2-4-21(19)23(26)28)20(13-24)22(27)12-15-5-6-17-14-25-9-7-16(17)11-15/h2-11,14,20,28H,12-13,24H2,1H3.
What are the key properties of 4-amino-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one?
4-amino-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one has a molecular weight of 371.25 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one is sourced from PubChem (CID 167674562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).