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

C20H19BN4O2 — CID 167544978

IUPAC(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
SMILESNC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc2c(c1)C=NNB2O
InChIInChI=1S/C20H19BN4O2/c22-10-18(15-3-4-19-17(9-15)12-24-25-21(19)27)20(26)8-13-1-2-16-11-23-6-5-14(16)7-13/h1-7,9,11-12,18,25,27H,8,10,22H2/t18-/m1/s1
InChIKeyFWGDSYSLJVPJFJ-GOSISDBHSA-N
MW358.21 g/mol
LogP0.71
Rot. Bonds5

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

(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one (PubChem CID 167544978) has the molecular formula C20H19BN4O2 and a molecular weight of 358.21 g/mol. Its IUPAC name is (3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
PubChem CID167544978
Molecular FormulaC20H19BN4O2
Molecular Weight358.21 g/mol
Exact Mass358.16
IUPAC Name(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
SMILESNC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc2c(c1)C=NNB2O
InChIInChI=1S/C20H19BN4O2/c22-10-18(15-3-4-19-17(9-15)12-24-25-21(19)27)20(26)8-13-1-2-16-11-23-6-5-14(16)7-13/h1-7,9,11-12,18,25,27H,8,10,22H2/t18-/m1/s1
InChIKeyFWGDSYSLJVPJFJ-GOSISDBHSA-N
XLogP0.71
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one?
The IUPAC name of (3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one (CID 167544978) is (3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one.
What is the SMILES notation for (3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one?
The canonical SMILES for (3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one is NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc2c(c1)C=NNB2O.
What is the InChIKey of (3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one?
The InChIKey is FWGDSYSLJVPJFJ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19BN4O2/c22-10-18(15-3-4-19-17(9-15)12-24-25-21(19)27)20(26)8-13-1-2-16-11-23-6-5-14(16)7-13/h1-7,9,11-12,18,25,27H,8,10,22H2/t18-/m1/s1.
What are the key properties of (3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one?
(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one has a molecular weight of 358.21 g/mol, XLogP of 0.71, 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-(1-hydroxy-2H-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one is sourced from PubChem (CID 167544978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).