6-bromo-3-(chloromethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)isoquinolin-1-one

C20H18BrClFNO — CID 22175395

IUPAC6-bromo-3-(chloromethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)isoquinolin-1-one
SMILESCC(C)Cn1c(CCl)c(-c2ccc(F)cc2)c2cc(Br)ccc2c1=O
InChIInChI=1S/C20H18BrClFNO/c1-12(2)11-24-18(10-22)19(13-3-6-15(23)7-4-13)17-9-14(21)5-8-16(17)20(24)25/h3-9,12H,10-11H2,1-2H3
InChIKeyNFJVOWFKCBAQBO-UHFFFAOYSA-N
MW422.73 g/mol
LogP5.96
Rot. Bonds4

About 6-bromo-3-(chloromethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)isoquinolin-1-one

6-bromo-3-(chloromethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)isoquinolin-1-one (PubChem CID 22175395) has the molecular formula C20H18BrClFNO and a molecular weight of 422.73 g/mol. Its IUPAC name is 6-bromo-3-(chloromethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)isoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-3-(chloromethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)isoquinolin-1-one
PubChem CID22175395
Molecular FormulaC20H18BrClFNO
Molecular Weight422.73 g/mol
Exact Mass421.02
IUPAC Name6-bromo-3-(chloromethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)isoquinolin-1-one
SMILESCC(C)Cn1c(CCl)c(-c2ccc(F)cc2)c2cc(Br)ccc2c1=O
InChIInChI=1S/C20H18BrClFNO/c1-12(2)11-24-18(10-22)19(13-3-6-15(23)7-4-13)17-9-14(21)5-8-16(17)20(24)25/h3-9,12H,10-11H2,1-2H3
InChIKeyNFJVOWFKCBAQBO-UHFFFAOYSA-N
XLogP5.96
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.73
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-bromo-3-(chloromethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)isoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(7-Bromo-3,3-diethyl-4-oxonaphthalen-1-yl)pyridin-2-one
CID 14957795
3-aminomethyl-6-bromo-2-isobutyl-4-phenyl-1(2H)-isoquinolinone
CID 22175497
(4-Bromophenyl)(3-(4-fluorophenyl)azepan-1-yl)methanone
CID 72717452
(4-bromophenyl)-[(3R,4R)-4-fluoro-3-propyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 139183439
6-Bromo-2-isobutyl-1-oxo-4-phenyl-1,2-dihydroisoquinoline-3-carbonitrile
CID 22175379
(3-Bromophenyl)-[4-(4-fluorophenyl)piperidin-1-yl]methanone
CID 44765439
(4-bromo-2-fluorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 45885968
3-Bromomethyl-4-(4-fluorophenyl)-2-isopropyl-1-oxo-1,2-dihydroisoquinoline
CID 20063311
6-Bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-3-carboxylic acid
CID 22175775
tert-butyl N-[[6-bromo-4-(4-fluorophenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 22175914
6-Bromo-4-(4-fluorophenyl)-3-(hydroxymethyl)-2-(2-methylpropyl)isoquinolin-1-one
CID 22176215
3-acetyl-6-bromo-2-(3-fluorobenzyl)-4-phenyl-2H-isoquinolin-1-one
CID 23060612

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(chloromethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)isoquinolin-1-one?
The IUPAC name of 6-bromo-3-(chloromethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)isoquinolin-1-one (CID 22175395) is 6-bromo-3-(chloromethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)isoquinolin-1-one.
What is the SMILES notation for 6-bromo-3-(chloromethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)isoquinolin-1-one?
The canonical SMILES for 6-bromo-3-(chloromethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)isoquinolin-1-one is CC(C)Cn1c(CCl)c(-c2ccc(F)cc2)c2cc(Br)ccc2c1=O.
What is the InChIKey of 6-bromo-3-(chloromethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)isoquinolin-1-one?
The InChIKey is NFJVOWFKCBAQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClFNO/c1-12(2)11-24-18(10-22)19(13-3-6-15(23)7-4-13)17-9-14(21)5-8-16(17)20(24)25/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 6-bromo-3-(chloromethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)isoquinolin-1-one?
6-bromo-3-(chloromethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)isoquinolin-1-one has a molecular weight of 422.73 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(chloromethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)isoquinolin-1-one is sourced from PubChem (CID 22175395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).