8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(trifluoromethoxy)-3,4-dihydroisoquinolin-1-one

C18H16ClF3N2O3 — CID 90233636

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(trifluoromethoxy)-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3ccc(OC(F)(F)F)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C18H16ClF3N2O3/c1-9-7-10(2)23-16(25)12(9)8-24-6-5-11-3-4-13(27-18(20,21)22)15(19)14(11)17(24)26/h3-4,7H,5-6,8H2,1-2H3,(H,23,25)
InChIKeyVAMDYRWWLWEHPF-UHFFFAOYSA-N
MW400.78 g/mol
LogP3.74
Rot. Bonds3

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(trifluoromethoxy)-3,4-dihydroisoquinolin-1-one

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(trifluoromethoxy)-3,4-dihydroisoquinolin-1-one (PubChem CID 90233636) has the molecular formula C18H16ClF3N2O3 and a molecular weight of 400.78 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(trifluoromethoxy)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(trifluoromethoxy)-3,4-dihydroisoquinolin-1-one
PubChem CID90233636
Molecular FormulaC18H16ClF3N2O3
Molecular Weight400.78 g/mol
Exact Mass400.08
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(trifluoromethoxy)-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3ccc(OC(F)(F)F)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C18H16ClF3N2O3/c1-9-7-10(2)23-16(25)12(9)8-24-6-5-11-3-4-13(27-18(20,21)22)15(19)14(11)17(24)26/h3-4,7H,5-6,8H2,1-2H3,(H,23,25)
InChIKeyVAMDYRWWLWEHPF-UHFFFAOYSA-N
XLogP3.74
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(trifluoromethoxy)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(trifluoromethoxy)-3,4-dihydroisoquinolin-1-one (CID 90233636) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(trifluoromethoxy)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(trifluoromethoxy)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(trifluoromethoxy)-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3ccc(OC(F)(F)F)c(Cl)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(trifluoromethoxy)-3,4-dihydroisoquinolin-1-one?
The InChIKey is VAMDYRWWLWEHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O3/c1-9-7-10(2)23-16(25)12(9)8-24-6-5-11-3-4-13(27-18(20,21)22)15(19)14(11)17(24)26/h3-4,7H,5-6,8H2,1-2H3,(H,23,25).
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(trifluoromethoxy)-3,4-dihydroisoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(trifluoromethoxy)-3,4-dihydroisoquinolin-1-one has a molecular weight of 400.78 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(trifluoromethoxy)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).