2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-5-carboxamide

C29H23F4N3O4 — CID 24960672

IUPAC2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-5-carboxamide
SMILESCOc1cc2nccc(CN3CCc4c(C(=O)Nc5ccc(F)c(C(F)(F)F)c5)cccc4C3=O)c2cc1OC
InChIInChI=1S/C29H23F4N3O4/c1-39-25-13-21-16(8-10-34-24(21)14-26(25)40-2)15-36-11-9-18-19(4-3-5-20(18)28(36)38)27(37)35-17-6-7-23(30)22(12-17)29(31,32)33/h3-8,10,12-14H,9,11,15H2,1-2H3,(H,35,37)
InChIKeySHEROXDXEYGRST-UHFFFAOYSA-N
MW553.51 g/mol
LogP5.86
Rot. Bonds6

About 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-5-carboxamide

2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-5-carboxamide (PubChem CID 24960672) has the molecular formula C29H23F4N3O4 and a molecular weight of 553.51 g/mol. Its IUPAC name is 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-5-carboxamide.

Molecular Properties

Compound Name2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-5-carboxamide
PubChem CID24960672
Molecular FormulaC29H23F4N3O4
Molecular Weight553.51 g/mol
Exact Mass553.16
IUPAC Name2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-5-carboxamide
SMILESCOc1cc2nccc(CN3CCc4c(C(=O)Nc5ccc(F)c(C(F)(F)F)c5)cccc4C3=O)c2cc1OC
InChIInChI=1S/C29H23F4N3O4/c1-39-25-13-21-16(8-10-34-24(21)14-26(25)40-2)15-36-11-9-18-19(4-3-5-20(18)28(36)38)27(37)35-17-6-7-23(30)22(12-17)29(31,32)33/h3-8,10,12-14H,9,11,15H2,1-2H3,(H,35,37)
InChIKeySHEROXDXEYGRST-UHFFFAOYSA-N
XLogP5.86
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.51
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-5-carboxamide 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 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-5-carboxamide?
The IUPAC name of 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-5-carboxamide (CID 24960672) is 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-5-carboxamide.
What is the SMILES notation for 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-5-carboxamide?
The canonical SMILES for 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-5-carboxamide is COc1cc2nccc(CN3CCc4c(C(=O)Nc5ccc(F)c(C(F)(F)F)c5)cccc4C3=O)c2cc1OC.
What is the InChIKey of 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-5-carboxamide?
The InChIKey is SHEROXDXEYGRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N3O4/c1-39-25-13-21-16(8-10-34-24(21)14-26(25)40-2)15-36-11-9-18-19(4-3-5-20(18)28(36)38)27(37)35-17-6-7-23(30)22(12-17)29(31,32)33/h3-8,10,12-14H,9,11,15H2,1-2H3,(H,35,37).
What are the key properties of 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-5-carboxamide?
2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-5-carboxamide has a molecular weight of 553.51 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethoxyquinolin-4-yl)methyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-oxo-3,4-dihydroisoquinoline-5-carboxamide is sourced from PubChem (CID 24960672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).