3-(3,4-dimethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one

C27H24FNO4 — CID 2141188

IUPAC3-(3,4-dimethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one
SMILESCOc1cc2c(=O)c(C(=O)c3ccc(C)c(C)c3)cn(Cc3ccccc3F)c2cc1OC
InChIInChI=1S/C27H24FNO4/c1-16-9-10-18(11-17(16)2)26(30)21-15-29(14-19-7-5-6-8-22(19)28)23-13-25(33-4)24(32-3)12-20(23)27(21)31/h5-13,15H,14H2,1-4H3
InChIKeyATOCADRMUMNDRT-UHFFFAOYSA-N
MW445.49 g/mol
LogP5.05
Rot. Bonds6

About 3-(3,4-dimethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one

3-(3,4-dimethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one (PubChem CID 2141188) has the molecular formula C27H24FNO4 and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-(3,4-dimethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one
PubChem CID2141188
Molecular FormulaC27H24FNO4
Molecular Weight445.49 g/mol
Exact Mass445.17
IUPAC Name3-(3,4-dimethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one
SMILESCOc1cc2c(=O)c(C(=O)c3ccc(C)c(C)c3)cn(Cc3ccccc3F)c2cc1OC
InChIInChI=1S/C27H24FNO4/c1-16-9-10-18(11-17(16)2)26(30)21-15-29(14-19-7-5-6-8-22(19)28)23-13-25(33-4)24(32-3)12-20(23)27(21)31/h5-13,15H,14H2,1-4H3
InChIKeyATOCADRMUMNDRT-UHFFFAOYSA-N
XLogP5.05
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.49
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(3,4-dimethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-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 3-(3,4-dimethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one?
The IUPAC name of 3-(3,4-dimethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one (CID 2141188) is 3-(3,4-dimethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one.
What is the SMILES notation for 3-(3,4-dimethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one?
The canonical SMILES for 3-(3,4-dimethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one is COc1cc2c(=O)c(C(=O)c3ccc(C)c(C)c3)cn(Cc3ccccc3F)c2cc1OC.
What is the InChIKey of 3-(3,4-dimethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one?
The InChIKey is ATOCADRMUMNDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO4/c1-16-9-10-18(11-17(16)2)26(30)21-15-29(14-19-7-5-6-8-22(19)28)23-13-25(33-4)24(32-3)12-20(23)27(21)31/h5-13,15H,14H2,1-4H3.
What are the key properties of 3-(3,4-dimethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one?
3-(3,4-dimethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one has a molecular weight of 445.49 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylbenzoyl)-1-[(2-fluorophenyl)methyl]-6,7-dimethoxyquinolin-4-one is sourced from PubChem (CID 2141188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).