3-(aminomethyl)-6-bromo-2-(2-methylpropyl)-4-phenylisoquinolin-1-one

C20H21BrN2O — CID 22175497

IUPAC3-(aminomethyl)-6-bromo-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(Br)ccc2c1=O
InChIInChI=1S/C20H21BrN2O/c1-13(2)12-23-18(11-22)19(14-6-4-3-5-7-14)17-10-15(21)8-9-16(17)20(23)24/h3-10,13H,11-12,22H2,1-2H3
InChIKeyYABZBQNCINWTDV-UHFFFAOYSA-N
MW385.31 g/mol
LogP4.55
Rot. Bonds4

About 3-(aminomethyl)-6-bromo-2-(2-methylpropyl)-4-phenylisoquinolin-1-one

3-(aminomethyl)-6-bromo-2-(2-methylpropyl)-4-phenylisoquinolin-1-one (PubChem CID 22175497) has the molecular formula C20H21BrN2O and a molecular weight of 385.31 g/mol. Its IUPAC name is 3-(aminomethyl)-6-bromo-2-(2-methylpropyl)-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-6-bromo-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
PubChem CID22175497
Molecular FormulaC20H21BrN2O
Molecular Weight385.31 g/mol
Exact Mass384.08
IUPAC Name3-(aminomethyl)-6-bromo-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(Br)ccc2c1=O
InChIInChI=1S/C20H21BrN2O/c1-13(2)12-23-18(11-22)19(14-6-4-3-5-7-14)17-10-15(21)8-9-16(17)20(23)24/h3-10,13H,11-12,22H2,1-2H3
InChIKeyYABZBQNCINWTDV-UHFFFAOYSA-N
XLogP4.55
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-bromo-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-6-bromo-2-(2-methylpropyl)-4-phenylisoquinolin-1-one (CID 22175497) is 3-(aminomethyl)-6-bromo-2-(2-methylpropyl)-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-6-bromo-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-6-bromo-2-(2-methylpropyl)-4-phenylisoquinolin-1-one is CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(Br)ccc2c1=O.
What is the InChIKey of 3-(aminomethyl)-6-bromo-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
The InChIKey is YABZBQNCINWTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O/c1-13(2)12-23-18(11-22)19(14-6-4-3-5-7-14)17-10-15(21)8-9-16(17)20(23)24/h3-10,13H,11-12,22H2,1-2H3.
What are the key properties of 3-(aminomethyl)-6-bromo-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
3-(aminomethyl)-6-bromo-2-(2-methylpropyl)-4-phenylisoquinolin-1-one has a molecular weight of 385.31 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-bromo-2-(2-methylpropyl)-4-phenylisoquinolin-1-one is sourced from PubChem (CID 22175497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).