8-chloro-4-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2H-isoquinolin-1-one

C18H16ClFN2O — CID 167823138

IUPAC8-chloro-4-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2H-isoquinolin-1-one
SMILESCN(C)Cc1ccc(-c2c[nH]c(=O)c3c(Cl)cccc23)cc1F
InChIInChI=1S/C18H16ClFN2O/c1-22(2)10-12-7-6-11(8-16(12)20)14-9-21-18(23)17-13(14)4-3-5-15(17)19/h3-9H,10H2,1-2H3,(H,21,23)
InChIKeySSVRHDNOLWAWLH-UHFFFAOYSA-N
MW330.79 g/mol
LogP4.05
Rot. Bonds3

About 8-chloro-4-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2H-isoquinolin-1-one

8-chloro-4-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2H-isoquinolin-1-one (PubChem CID 167823138) has the molecular formula C18H16ClFN2O and a molecular weight of 330.79 g/mol. Its IUPAC name is 8-chloro-4-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-4-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2H-isoquinolin-1-one
PubChem CID167823138
Molecular FormulaC18H16ClFN2O
Molecular Weight330.79 g/mol
Exact Mass330.09
IUPAC Name8-chloro-4-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2H-isoquinolin-1-one
SMILESCN(C)Cc1ccc(-c2c[nH]c(=O)c3c(Cl)cccc23)cc1F
InChIInChI=1S/C18H16ClFN2O/c1-22(2)10-12-7-6-11(8-16(12)20)14-9-21-18(23)17-13(14)4-3-5-15(17)19/h3-9H,10H2,1-2H3,(H,21,23)
InChIKeySSVRHDNOLWAWLH-UHFFFAOYSA-N
XLogP4.05
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4,5-trifluorophenyl)-2H-isoquinolin-1-one
CID 71558225
6-[2-amino-5-[3-[(dimethylamino)methyl]-4-fluorophenyl]-6-fluoro-3-pyridinyl]-4-methyl-2H-isoquinolin-1-one
CID 166093908
8-chloro-4-(trifluoromethyl)-2H-isoquinolin-1-one
CID 115063131
4-[3-[(dipropylamino)methyl]-4-methoxyphenyl]-5-hydroxy-2H-isoquinolin-1-one
CID 23077396
4-[3-amino-4-[2-[ethyl(methyl)amino]ethyl]phenyl]-5-hydroxy-2H-isoquinolin-1-one
CID 142950367
4-tert-butyl-5-chloro-2H-isoquinolin-1-one
CID 115063180
7-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2-pyridin-2-yl-3H-thieno[3,2-d]pyrimidin-4-one
CID 137429426
1-[5-(2-chlorophenyl)-2-methoxyphenyl]-N,N-dimethylmethanamine
CID 54565431
2-[4-(2,3-dichlorophenyl)-2-fluorophenyl]acetic acid
CID 118835610
1-[4-(4-fluorophenyl)-1H-indol-3-yl]-N,N-dimethylmethanamine
CID 46312766
4-ethyl-5-fluoro-2H-isoquinolin-1-one
CID 115063173
1-[4-(2-chlorophenyl)-2-fluorophenyl]-N-methylmethanamine
CID 54911260

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2H-isoquinolin-1-one?
The IUPAC name of 8-chloro-4-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2H-isoquinolin-1-one (CID 167823138) is 8-chloro-4-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 8-chloro-4-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 8-chloro-4-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2H-isoquinolin-1-one is CN(C)Cc1ccc(-c2c[nH]c(=O)c3c(Cl)cccc23)cc1F.
What is the InChIKey of 8-chloro-4-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2H-isoquinolin-1-one?
The InChIKey is SSVRHDNOLWAWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O/c1-22(2)10-12-7-6-11(8-16(12)20)14-9-21-18(23)17-13(14)4-3-5-15(17)19/h3-9H,10H2,1-2H3,(H,21,23).
What are the key properties of 8-chloro-4-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2H-isoquinolin-1-one?
8-chloro-4-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2H-isoquinolin-1-one has a molecular weight of 330.79 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[4-[(dimethylamino)methyl]-3-fluorophenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 167823138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).