(3S)-4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane

C19H20BN3O3S — CID 167650195

IUPAC(3S)-4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane
SMILESNC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1cccc2c1NOB2O.S
InChIInChI=1S/C19H18BN3O3.H2S/c21-10-16(15-2-1-3-17-19(15)23-26-20(17)25)18(24)9-12-4-5-14-11-22-7-6-13(14)8-12;/h1-8,11,16,23,25H,9-10,21H2;1H2/t16-;/m1./s1
InChIKeyQLRULBUAGRVARZ-PKLMIRHRSA-N
MW381.27 g/mol
LogP1.25
Rot. Bonds5

About (3S)-4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane

(3S)-4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane (PubChem CID 167650195) has the molecular formula C19H20BN3O3S and a molecular weight of 381.27 g/mol. Its IUPAC name is (3S)-4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane.

Molecular Properties

Compound Name(3S)-4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane
PubChem CID167650195
Molecular FormulaC19H20BN3O3S
Molecular Weight381.27 g/mol
Exact Mass381.13
IUPAC Name(3S)-4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane
SMILESNC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1cccc2c1NOB2O.S
InChIInChI=1S/C19H18BN3O3.H2S/c21-10-16(15-2-1-3-17-19(15)23-26-20(17)25)18(24)9-12-4-5-14-11-22-7-6-13(14)8-12;/h1-8,11,16,23,25H,9-10,21H2;1H2/t16-;/m1./s1
InChIKeyQLRULBUAGRVARZ-PKLMIRHRSA-N
XLogP1.25
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 51.25
H-Bond Donors ≤ 53
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

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-(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
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-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-(1-hydroxy-3-methyl-2,4,1-benzoxazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane
CID 167559034
(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
7-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)-1-hydroxy-2-methyl-4H-2,4,1-benzodiazaborinin-3-one
CID 167660511

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane?
The IUPAC name of (3S)-4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane (CID 167650195) is (3S)-4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane.
What is the SMILES notation for (3S)-4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane?
The canonical SMILES for (3S)-4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane is NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1cccc2c1NOB2O.S.
What is the InChIKey of (3S)-4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane?
The InChIKey is QLRULBUAGRVARZ-PKLMIRHRSA-N. The full InChI is InChI=1S/C19H18BN3O3.H2S/c21-10-16(15-2-1-3-17-19(15)23-26-20(17)25)18(24)9-12-4-5-14-11-22-7-6-13(14)8-12;/h1-8,11,16,23,25H,9-10,21H2;1H2/t16-;/m1./s1.
What are the key properties of (3S)-4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane?
(3S)-4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane has a molecular weight of 381.27 g/mol, XLogP of 1.25, 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-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane is sourced from PubChem (CID 167650195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).