6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylisoquinolin-1-one

C18H14BrClFNO — CID 155209619

IUPAC6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylisoquinolin-1-one
SMILESCC(C)c1cn(-c2c(F)cccc2Cl)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C18H14BrClFNO/c1-10(2)14-9-22(17-15(20)4-3-5-16(17)21)18(23)12-7-6-11(19)8-13(12)14/h3-10H,1-2H3
InChIKeyUFUAVZJSJDULHJ-UHFFFAOYSA-N
MW394.67 g/mol
LogP5.67
Rot. Bonds2

About 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylisoquinolin-1-one

6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylisoquinolin-1-one (PubChem CID 155209619) has the molecular formula C18H14BrClFNO and a molecular weight of 394.67 g/mol. Its IUPAC name is 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylisoquinolin-1-one
PubChem CID155209619
Molecular FormulaC18H14BrClFNO
Molecular Weight394.67 g/mol
Exact Mass392.99
IUPAC Name6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylisoquinolin-1-one
SMILESCC(C)c1cn(-c2c(F)cccc2Cl)c(=O)c2ccc(Br)cc12
InChIInChI=1S/C18H14BrClFNO/c1-10(2)14-9-22(17-15(20)4-3-5-16(17)21)18(23)12-7-6-11(19)8-13(12)14/h3-10H,1-2H3
InChIKeyUFUAVZJSJDULHJ-UHFFFAOYSA-N
XLogP5.67
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.67
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-Bromo-3-(chloromethyl)-4-(4-fluorophenyl)-2-(2-methylpropyl)isoquinolin-1-one
CID 22175395
1-(4-Bromo-2,6-dichlorophenyl)-5-(2,4-difluorobenzoyl)pyridin-2-one
CID 69226109
6-Bromo-2-(2-chloro-5-fluorophenyl)-3,4-dihydroisoquinolin-1-one
CID 137373624
4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]benzamide
CID 155046606
6-Bromo-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one
CID 155046665
6-Bromo-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 155046677
6-Bromo-2-(2-chloro-6-fluorophenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)-3,4-dihydroisoquinolin-1-one
CID 155046747
6-Bromo-2-(2-chloro-6-fluorophenyl)-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
CID 155046762
6-Bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylphthalazin-1-one
CID 155209602
4-But-1-en-2-yl-2-(2-chloro-6-fluorophenyl)-7-fluoro-3,4-dihydroisoquinolin-1-one
CID 162350084
4-bromo-N-(2-chloro-6-fluorophenyl)-2-iodo-N-(4,4,4-trifluoro-3-methylbut-2-enyl)benzamide
CID 162350095
2-(2-Chlorophenyl)-7-fluoro-4-prop-1-en-2-yl-3,4-dihydroisoquinolin-1-one
CID 162350115

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylisoquinolin-1-one (CID 155209619) is 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylisoquinolin-1-one is CC(C)c1cn(-c2c(F)cccc2Cl)c(=O)c2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylisoquinolin-1-one?
The InChIKey is UFUAVZJSJDULHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClFNO/c1-10(2)14-9-22(17-15(20)4-3-5-16(17)21)18(23)12-7-6-11(19)8-13(12)14/h3-10H,1-2H3.
What are the key properties of 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylisoquinolin-1-one?
6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylisoquinolin-1-one has a molecular weight of 394.67 g/mol, XLogP of 5.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(2-chloro-6-fluorophenyl)-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 155209619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).