5-chloro-3-[4-[(dimethylamino)methyl]phenyl]-2H-isoquinolin-1-one

C18H17ClN2O — CID 71736275

IUPAC5-chloro-3-[4-[(dimethylamino)methyl]phenyl]-2H-isoquinolin-1-one
SMILESCN(C)Cc1ccc(-c2cc3c(Cl)cccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H17ClN2O/c1-21(2)11-12-6-8-13(9-7-12)17-10-15-14(18(22)20-17)4-3-5-16(15)19/h3-10H,11H2,1-2H3,(H,20,22)
InChIKeyLWWSXSBZBWFWOR-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.91
Rot. Bonds3

About 5-chloro-3-[4-[(dimethylamino)methyl]phenyl]-2H-isoquinolin-1-one

5-chloro-3-[4-[(dimethylamino)methyl]phenyl]-2H-isoquinolin-1-one (PubChem CID 71736275) has the molecular formula C18H17ClN2O and a molecular weight of 312.80 g/mol. Its IUPAC name is 5-chloro-3-[4-[(dimethylamino)methyl]phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-chloro-3-[4-[(dimethylamino)methyl]phenyl]-2H-isoquinolin-1-one
PubChem CID71736275
Molecular FormulaC18H17ClN2O
Molecular Weight312.80 g/mol
Exact Mass312.10
IUPAC Name5-chloro-3-[4-[(dimethylamino)methyl]phenyl]-2H-isoquinolin-1-one
SMILESCN(C)Cc1ccc(-c2cc3c(Cl)cccc3c(=O)[nH]2)cc1
InChIInChI=1S/C18H17ClN2O/c1-21(2)11-12-6-8-13(9-7-12)17-10-15-14(18(22)20-17)4-3-5-16(15)19/h3-10H,11H2,1-2H3,(H,20,22)
InChIKeyLWWSXSBZBWFWOR-UHFFFAOYSA-N
XLogP3.91
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[4-[(dimethylamino)methyl]phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-chloro-3-[4-[(dimethylamino)methyl]phenyl]-2H-isoquinolin-1-one (CID 71736275) is 5-chloro-3-[4-[(dimethylamino)methyl]phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-chloro-3-[4-[(dimethylamino)methyl]phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-chloro-3-[4-[(dimethylamino)methyl]phenyl]-2H-isoquinolin-1-one is CN(C)Cc1ccc(-c2cc3c(Cl)cccc3c(=O)[nH]2)cc1.
What is the InChIKey of 5-chloro-3-[4-[(dimethylamino)methyl]phenyl]-2H-isoquinolin-1-one?
The InChIKey is LWWSXSBZBWFWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O/c1-21(2)11-12-6-8-13(9-7-12)17-10-15-14(18(22)20-17)4-3-5-16(15)19/h3-10H,11H2,1-2H3,(H,20,22).
What are the key properties of 5-chloro-3-[4-[(dimethylamino)methyl]phenyl]-2H-isoquinolin-1-one?
5-chloro-3-[4-[(dimethylamino)methyl]phenyl]-2H-isoquinolin-1-one has a molecular weight of 312.80 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[4-[(dimethylamino)methyl]phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 71736275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).