(3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one

C22H21BN4O3 — CID 167702705

IUPAC(3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one
SMILESCC(=O)N1N=Cc2ccc([C@@H](CN)C(=O)Cc3ccc4cnccc4c3)cc2B1O
InChIInChI=1S/C22H21BN4O3/c1-14(28)27-23(30)21-10-17(4-5-19(21)13-26-27)20(11-24)22(29)9-15-2-3-18-12-25-7-6-16(18)8-15/h2-8,10,12-13,20,30H,9,11,24H2,1H3/t20-/m1/s1
InChIKeyVTWMQKWDHRIWPA-HXUWFJFHSA-N
MW400.25 g/mol
LogP0.97
Rot. Bonds5

About (3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one

(3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one (PubChem CID 167702705) has the molecular formula C22H21BN4O3 and a molecular weight of 400.25 g/mol. Its IUPAC name is (3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one.

Molecular Properties

Compound Name(3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one
PubChem CID167702705
Molecular FormulaC22H21BN4O3
Molecular Weight400.25 g/mol
Exact Mass400.17
IUPAC Name(3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one
SMILESCC(=O)N1N=Cc2ccc([C@@H](CN)C(=O)Cc3ccc4cnccc4c3)cc2B1O
InChIInChI=1S/C22H21BN4O3/c1-14(28)27-23(30)21-10-17(4-5-19(21)13-26-27)20(11-24)22(29)9-15-2-3-18-12-25-7-6-16(18)8-15/h2-8,10,12-13,20,30H,9,11,24H2,1H3/t20-/m1/s1
InChIKeyVTWMQKWDHRIWPA-HXUWFJFHSA-N
XLogP0.97
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.25
LogP ≤ 50.97
H-Bond Donors ≤ 52
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)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one?
The IUPAC name of (3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one (CID 167702705) is (3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one.
What is the SMILES notation for (3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one?
The canonical SMILES for (3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one is CC(=O)N1N=Cc2ccc([C@@H](CN)C(=O)Cc3ccc4cnccc4c3)cc2B1O.
What is the InChIKey of (3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one?
The InChIKey is VTWMQKWDHRIWPA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21BN4O3/c1-14(28)27-23(30)21-10-17(4-5-19(21)13-26-27)20(11-24)22(29)9-15-2-3-18-12-25-7-6-16(18)8-15/h2-8,10,12-13,20,30H,9,11,24H2,1H3/t20-/m1/s1.
What are the key properties of (3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one?
(3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one has a molecular weight of 400.25 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one is sourced from PubChem (CID 167702705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).