6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

C22H21Br2F3N2O4 — CID 167632175

IUPAC6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(Br)cc2c1C(=O)N(CC(F)(F)F)CC2.COc1cc(Br)cc2c1C(=O)NCC2
InChIInChI=1S/C12H11BrF3NO2.C10H10BrNO2/c1-19-9-5-8(13)4-7-2-3-17(6-12(14,15)16)11(18)10(7)9;1-14-8-5-7(11)4-6-2-3-12-10(13)9(6)8/h4-5H,2-3,6H2,1H3;4-5H,2-3H2,1H3,(H,12,13)
InChIKeyNYSWSDNYUBLTDQ-UHFFFAOYSA-N
MW594.22 g/mol
LogP4.76
Rot. Bonds3

About 6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one

6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 167632175) has the molecular formula C22H21Br2F3N2O4 and a molecular weight of 594.22 g/mol. Its IUPAC name is 6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID167632175
Molecular FormulaC22H21Br2F3N2O4
Molecular Weight594.22 g/mol
Exact Mass591.98
IUPAC Name6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(Br)cc2c1C(=O)N(CC(F)(F)F)CC2.COc1cc(Br)cc2c1C(=O)NCC2
InChIInChI=1S/C12H11BrF3NO2.C10H10BrNO2/c1-19-9-5-8(13)4-7-2-3-17(6-12(14,15)16)11(18)10(7)9;1-14-8-5-7(11)4-6-2-3-12-10(13)9(6)8/h4-5H,2-3,6H2,1H3;4-5H,2-3H2,1H3,(H,12,13)
InChIKeyNYSWSDNYUBLTDQ-UHFFFAOYSA-N
XLogP4.76
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.22
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-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 6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one (CID 167632175) is 6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is COc1cc(Br)cc2c1C(=O)N(CC(F)(F)F)CC2.COc1cc(Br)cc2c1C(=O)NCC2.
What is the InChIKey of 6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is NYSWSDNYUBLTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO2.C10H10BrNO2/c1-19-9-5-8(13)4-7-2-3-17(6-12(14,15)16)11(18)10(7)9;1-14-8-5-7(11)4-6-2-3-12-10(13)9(6)8/h4-5H,2-3,6H2,1H3;4-5H,2-3H2,1H3,(H,12,13).
What are the key properties of 6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one?
6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 594.22 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-methoxy-3,4-dihydro-2H-isoquinolin-1-one;6-bromo-8-methoxy-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167632175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).