4-amino-3-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one

C20H18BFN2O3 — CID 167580804

About 4-amino-3-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one

4-amino-3-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one (PubChem CID 167580804) has the molecular formula C20H18BFN2O3 and a molecular weight of 364.19 g/mol. Its IUPAC name is 4-amino-3-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one.

Molecular Properties

• Compound Name: 4-amino-3-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
• PubChem CID: 167580804
• Molecular Formula: C20H18BFN2O3
• Molecular Weight: 364.19 g/mol
• Exact Mass: 364.14
• IUPAC Name: 4-amino-3-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
• SMILES: NCC(C(=O)Cc1ccc2cnccc2c1)c1ccc2c(c1F)B(O)OC2
• InChI: InChI=1S/C20H18BFN2O3/c22-20-16(4-3-15-11-27-21(26)19(15)20)17(9-23)18(25)8-12-1-2-14-10-24-6-5-13(14)7-12/h1-7,10,17,26H,8-9,11,23H2
• InChIKey: HDSKOUQEHJZPBO-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 85.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.19
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one?

The IUPAC name of 4-amino-3-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one (CID 167580804) is 4-amino-3-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one.

What is the SMILES notation for 4-amino-3-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one?

The canonical SMILES for 4-amino-3-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one is NCC(C(=O)Cc1ccc2cnccc2c1)c1ccc2c(c1F)B(O)OC2.

What is the InChIKey of 4-amino-3-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one?

The InChIKey is HDSKOUQEHJZPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BFN2O3/c22-20-16(4-3-15-11-27-21(26)19(15)20)17(9-23)18(25)8-12-1-2-14-10-24-6-5-13(14)7-12/h1-7,10,17,26H,8-9,11,23H2.

What are the key properties of 4-amino-3-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one?

4-amino-3-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one has a molecular weight of 364.19 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-(7-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one is sourced from PubChem (CID 167580804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).