5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[3-(hydroxymethyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-3,4-dihydroisoquinolin-1-one

C22H18Cl2F3N3O4 — CID 118616098

About 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[3-(hydroxymethyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-3,4-dihydroisoquinolin-1-one

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[3-(hydroxymethyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 118616098) has the molecular formula C22H18Cl2F3N3O4 and a molecular weight of 516.30 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[3-(hydroxymethyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[3-(hydroxymethyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 118616098
• Molecular Formula: C22H18Cl2F3N3O4
• Molecular Weight: 516.30 g/mol
• Exact Mass: 515.06
• IUPAC Name: 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[3-(hydroxymethyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: Cc1cc(C)c(CN2CCc3c(Cl)cc(-c4c(CO)noc4C(F)(F)F)c(Cl)c3C2=O)c(=O)[nH]1
• InChI: InChI=1S/C22H18Cl2F3N3O4/c1-9-5-10(2)28-20(32)13(9)7-30-4-3-11-14(23)6-12(18(24)17(11)21(30)33)16-15(8-31)29-34-19(16)22(25,26)27/h5-6,31H,3-4,7-8H2,1-2H3,(H,28,32)
• InChIKey: FTEKLESMPUYHKV-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 99.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.30
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[3-(hydroxymethyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[3-(hydroxymethyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 118616098) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[3-(hydroxymethyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[3-(hydroxymethyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[3-(hydroxymethyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(Cl)cc(-c4c(CO)noc4C(F)(F)F)c(Cl)c3C2=O)c(=O)[nH]1.

What is the InChIKey of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[3-(hydroxymethyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is FTEKLESMPUYHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O4/c1-9-5-10(2)28-20(32)13(9)7-30-4-3-11-14(23)6-12(18(24)17(11)21(30)33)16-15(8-31)29-34-19(16)22(25,26)27/h5-6,31H,3-4,7-8H2,1-2H3,(H,28,32).

What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[3-(hydroxymethyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-3,4-dihydroisoquinolin-1-one?

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[3-(hydroxymethyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 516.30 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[3-(hydroxymethyl)-5-(trifluoromethyl)-1,2-oxazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118616098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).