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

C18H17ClF2N2O3 — CID 78319362

IUPAC8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3ccc(OC(F)F)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C18H17ClF2N2O3/c1-9-7-10(2)22-16(24)12(9)8-23-6-5-11-3-4-13(26-18(20)21)15(19)14(11)17(23)25/h3-4,7,18H,5-6,8H2,1-2H3,(H,22,24)
InChIKeyZIKYKLBSOCJXPU-UHFFFAOYSA-N
MW382.79 g/mol
LogP3.45
Rot. Bonds4

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

8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 78319362) has the molecular formula C18H17ClF2N2O3 and a molecular weight of 382.79 g/mol. Its IUPAC name is 8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID78319362
Molecular FormulaC18H17ClF2N2O3
Molecular Weight382.79 g/mol
Exact Mass382.09
IUPAC Name8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3ccc(OC(F)F)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C18H17ClF2N2O3/c1-9-7-10(2)22-16(24)12(9)8-23-6-5-11-3-4-13(26-18(20)21)15(19)14(11)17(23)25/h3-4,7,18H,5-6,8H2,1-2H3,(H,22,24)
InChIKeyZIKYKLBSOCJXPU-UHFFFAOYSA-N
XLogP3.45
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.79
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 78319362) is 8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3ccc(OC(F)F)c(Cl)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is ZIKYKLBSOCJXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N2O3/c1-9-7-10(2)22-16(24)12(9)8-23-6-5-11-3-4-13(26-18(20)21)15(19)14(11)17(23)25/h3-4,7,18H,5-6,8H2,1-2H3,(H,22,24).
What are the key properties of 8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 382.79 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 78319362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).