1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C17H24BNO3 — CID 68783570

IUPAC1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1
InChIInChI=1S/C17H24BNO3/c1-12(20)19-9-8-13-10-15(7-6-14(13)11-19)18-21-16(2,3)17(4,5)22-18/h6-7,10H,8-9,11H2,1-5H3
InChIKeyXTTFZLZMAAKELK-UHFFFAOYSA-N
MW301.19 g/mol
LogP1.89
Rot. Bonds1

About 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 68783570) has the molecular formula C17H24BNO3 and a molecular weight of 301.19 g/mol. Its IUPAC name is 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID68783570
Molecular FormulaC17H24BNO3
Molecular Weight301.19 g/mol
Exact Mass301.18
IUPAC Name1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1
InChIInChI=1S/C17H24BNO3/c1-12(20)19-9-8-13-10-15(7-6-14(13)11-19)18-21-16(2,3)17(4,5)22-18/h6-7,10H,8-9,11H2,1-5H3
InChIKeyXTTFZLZMAAKELK-UHFFFAOYSA-N
XLogP1.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 68783570) is 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(=O)N1CCc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C1.
What is the InChIKey of 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is XTTFZLZMAAKELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BNO3/c1-12(20)19-9-8-13-10-15(7-6-14(13)11-19)18-21-16(2,3)17(4,5)22-18/h6-7,10H,8-9,11H2,1-5H3.
What are the key properties of 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 301.19 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 68783570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).