4-(2,6-dichlorophenyl)-8-(2,3-difluoro-6-methylphenyl)-2H-isoquinolin-3-one

C22H13Cl2F2NO — CID 22975141

IUPAC4-(2,6-dichlorophenyl)-8-(2,3-difluoro-6-methylphenyl)-2H-isoquinolin-3-one
SMILESCc1ccc(F)c(F)c1-c1cccc2c(-c3c(Cl)cccc3Cl)c(=O)[nH]cc12
InChIInChI=1S/C22H13Cl2F2NO/c1-11-8-9-17(25)21(26)18(11)12-4-2-5-13-14(12)10-27-22(28)19(13)20-15(23)6-3-7-16(20)24/h2-10H,1H3,(H,27,28)
InChIKeyHIKAGDAJLBVULQ-UHFFFAOYSA-N
MW416.25 g/mol
LogP6.76
Rot. Bonds2

About 4-(2,6-dichlorophenyl)-8-(2,3-difluoro-6-methylphenyl)-2H-isoquinolin-3-one

4-(2,6-dichlorophenyl)-8-(2,3-difluoro-6-methylphenyl)-2H-isoquinolin-3-one (PubChem CID 22975141) has the molecular formula C22H13Cl2F2NO and a molecular weight of 416.25 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-8-(2,3-difluoro-6-methylphenyl)-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)-8-(2,3-difluoro-6-methylphenyl)-2H-isoquinolin-3-one
PubChem CID22975141
Molecular FormulaC22H13Cl2F2NO
Molecular Weight416.25 g/mol
Exact Mass415.03
IUPAC Name4-(2,6-dichlorophenyl)-8-(2,3-difluoro-6-methylphenyl)-2H-isoquinolin-3-one
SMILESCc1ccc(F)c(F)c1-c1cccc2c(-c3c(Cl)cccc3Cl)c(=O)[nH]cc12
InChIInChI=1S/C22H13Cl2F2NO/c1-11-8-9-17(25)21(26)18(11)12-4-2-5-13-14(12)10-27-22(28)19(13)20-15(23)6-3-7-16(20)24/h2-10H,1H3,(H,27,28)
InChIKeyHIKAGDAJLBVULQ-UHFFFAOYSA-N
XLogP6.76
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.25
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-chloro-1,4-dimethylanthracene-9,10-dione
CID 141467229
3-(2,6-dichlorophenyl)-5-fluoro-1H-pyridin-2-one
CID 133092688
1-[2-chloro-6-(4-methylnaphthalen-1-yl)phenyl]-4-methylnaphthalene
CID 177097132
7,8-difluoro-4-methyl-2H-isoquinolin-1-one
CID 46864114
1-chloro-2-(5-chloro-2-methylphenyl)-3-methylbenzene
CID 66252384
2-(2,3-difluorophenyl)-5-methyl-1H-pyridin-4-one
CID 68925611
1-(2-chloro-6-fluorophenyl)-2,5-difluoro-4-methylbenzene
CID 103587069
1,2-difluoro-3-(2-fluoro-6-methylphenyl)benzene
CID 134620923
7-chloro-3-(2-fluorophenyl)-4-hydroxy-6-methyl-1H-quinolin-2-one
CID 123727060
1-chloro-2-(4-fluoro-3-methylphenyl)-3-methylbenzene
CID 66251813
1,2-dichloro-3-(2-chloro-6-methylphenyl)benzene
CID 66251613
8-chloro-4-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2H-isoquinolin-1-one
CID 167823138

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)-8-(2,3-difluoro-6-methylphenyl)-2H-isoquinolin-3-one?
The IUPAC name of 4-(2,6-dichlorophenyl)-8-(2,3-difluoro-6-methylphenyl)-2H-isoquinolin-3-one (CID 22975141) is 4-(2,6-dichlorophenyl)-8-(2,3-difluoro-6-methylphenyl)-2H-isoquinolin-3-one.
What is the SMILES notation for 4-(2,6-dichlorophenyl)-8-(2,3-difluoro-6-methylphenyl)-2H-isoquinolin-3-one?
The canonical SMILES for 4-(2,6-dichlorophenyl)-8-(2,3-difluoro-6-methylphenyl)-2H-isoquinolin-3-one is Cc1ccc(F)c(F)c1-c1cccc2c(-c3c(Cl)cccc3Cl)c(=O)[nH]cc12.
What is the InChIKey of 4-(2,6-dichlorophenyl)-8-(2,3-difluoro-6-methylphenyl)-2H-isoquinolin-3-one?
The InChIKey is HIKAGDAJLBVULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2F2NO/c1-11-8-9-17(25)21(26)18(11)12-4-2-5-13-14(12)10-27-22(28)19(13)20-15(23)6-3-7-16(20)24/h2-10H,1H3,(H,27,28).
What are the key properties of 4-(2,6-dichlorophenyl)-8-(2,3-difluoro-6-methylphenyl)-2H-isoquinolin-3-one?
4-(2,6-dichlorophenyl)-8-(2,3-difluoro-6-methylphenyl)-2H-isoquinolin-3-one has a molecular weight of 416.25 g/mol, XLogP of 6.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)-8-(2,3-difluoro-6-methylphenyl)-2H-isoquinolin-3-one is sourced from PubChem (CID 22975141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).