methyl-[7-(3-methyl-2-oxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]borinic acid

C15H22BN3O2 — CID 156680020

IUPACmethyl-[7-(3-methyl-2-oxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]borinic acid
SMILESCB(O)N1CCc2ccc(N3CCCN(C)C3=O)cc2C1
InChIInChI=1S/C15H22BN3O2/c1-16(21)18-9-6-12-4-5-14(10-13(12)11-18)19-8-3-7-17(2)15(19)20/h4-5,10,21H,3,6-9,11H2,1-2H3
InChIKeyXAHLQUXYVMURBQ-UHFFFAOYSA-N
MW287.17 g/mol
LogP1.42
Rot. Bonds2

About methyl-[7-(3-methyl-2-oxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]borinic acid

methyl-[7-(3-methyl-2-oxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]borinic acid (PubChem CID 156680020) has the molecular formula C15H22BN3O2 and a molecular weight of 287.17 g/mol. Its IUPAC name is methyl-[7-(3-methyl-2-oxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[7-(3-methyl-2-oxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]borinic acid
PubChem CID156680020
Molecular FormulaC15H22BN3O2
Molecular Weight287.17 g/mol
Exact Mass287.18
IUPAC Namemethyl-[7-(3-methyl-2-oxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]borinic acid
SMILESCB(O)N1CCc2ccc(N3CCCN(C)C3=O)cc2C1
InChIInChI=1S/C15H22BN3O2/c1-16(21)18-9-6-12-4-5-14(10-13(12)11-18)19-8-3-7-17(2)15(19)20/h4-5,10,21H,3,6-9,11H2,1-2H3
InChIKeyXAHLQUXYVMURBQ-UHFFFAOYSA-N
XLogP1.42
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 51.42
H-Bond Donors ≤ 51
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 methyl-[7-(3-methyl-2-oxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]borinic acid?
The IUPAC name of methyl-[7-(3-methyl-2-oxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]borinic acid (CID 156680020) is methyl-[7-(3-methyl-2-oxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]borinic acid.
What is the SMILES notation for methyl-[7-(3-methyl-2-oxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]borinic acid?
The canonical SMILES for methyl-[7-(3-methyl-2-oxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]borinic acid is CB(O)N1CCc2ccc(N3CCCN(C)C3=O)cc2C1.
What is the InChIKey of methyl-[7-(3-methyl-2-oxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]borinic acid?
The InChIKey is XAHLQUXYVMURBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BN3O2/c1-16(21)18-9-6-12-4-5-14(10-13(12)11-18)19-8-3-7-17(2)15(19)20/h4-5,10,21H,3,6-9,11H2,1-2H3.
What are the key properties of methyl-[7-(3-methyl-2-oxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]borinic acid?
methyl-[7-(3-methyl-2-oxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]borinic acid has a molecular weight of 287.17 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[7-(3-methyl-2-oxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]borinic acid is sourced from PubChem (CID 156680020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).