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

C20H20ClF3N2O3 — CID 86723711

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3ccc(OC(C)C(F)(F)F)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C20H20ClF3N2O3/c1-10-8-11(2)25-18(27)14(10)9-26-7-6-13-4-5-15(17(21)16(13)19(26)28)29-12(3)20(22,23)24/h4-5,8,12H,6-7,9H2,1-3H3,(H,25,27)
InChIKeyJKLUIKLPNDQIPP-UHFFFAOYSA-N
MW428.84 g/mol
LogP4.17
Rot. Bonds4

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

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one (PubChem CID 86723711) has the molecular formula C20H20ClF3N2O3 and a molecular weight of 428.84 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one
PubChem CID86723711
Molecular FormulaC20H20ClF3N2O3
Molecular Weight428.84 g/mol
Exact Mass428.11
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3ccc(OC(C)C(F)(F)F)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C20H20ClF3N2O3/c1-10-8-11(2)25-18(27)14(10)9-26-7-6-13-4-5-15(17(21)16(13)19(26)28)29-12(3)20(22,23)24/h4-5,8,12H,6-7,9H2,1-3H3,(H,25,27)
InChIKeyJKLUIKLPNDQIPP-UHFFFAOYSA-N
XLogP4.17
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-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-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one (CID 86723711) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-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-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3ccc(OC(C)C(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-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one?
The InChIKey is JKLUIKLPNDQIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O3/c1-10-8-11(2)25-18(27)14(10)9-26-7-6-13-4-5-15(17(21)16(13)19(26)28)29-12(3)20(22,23)24/h4-5,8,12H,6-7,9H2,1-3H3,(H,25,27).
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one has a molecular weight of 428.84 g/mol, XLogP of 4.17, 4 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-(1,1,1-trifluoropropan-2-yloxy)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 86723711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).