3-(1,3-benzodioxole-5-carbonyl)-1-benzyl-6-methylquinolin-4-one

C25H19NO4 — CID 20864529

IUPAC3-(1,3-benzodioxole-5-carbonyl)-1-benzyl-6-methylquinolin-4-one
SMILESCc1ccc2c(c1)c(=O)c(C(=O)c1ccc3c(c1)OCO3)cn2Cc1ccccc1
InChIInChI=1S/C25H19NO4/c1-16-7-9-21-19(11-16)25(28)20(14-26(21)13-17-5-3-2-4-6-17)24(27)18-8-10-22-23(12-18)30-15-29-22/h2-12,14H,13,15H2,1H3
InChIKeyXXSGPBJKYWIBRI-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.32
Rot. Bonds4

About 3-(1,3-benzodioxole-5-carbonyl)-1-benzyl-6-methylquinolin-4-one

3-(1,3-benzodioxole-5-carbonyl)-1-benzyl-6-methylquinolin-4-one (PubChem CID 20864529) has the molecular formula C25H19NO4 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxole-5-carbonyl)-1-benzyl-6-methylquinolin-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxole-5-carbonyl)-1-benzyl-6-methylquinolin-4-one
PubChem CID20864529
Molecular FormulaC25H19NO4
Molecular Weight397.43 g/mol
Exact Mass397.13
IUPAC Name3-(1,3-benzodioxole-5-carbonyl)-1-benzyl-6-methylquinolin-4-one
SMILESCc1ccc2c(c1)c(=O)c(C(=O)c1ccc3c(c1)OCO3)cn2Cc1ccccc1
InChIInChI=1S/C25H19NO4/c1-16-7-9-21-19(11-16)25(28)20(14-26(21)13-17-5-3-2-4-6-17)24(27)18-8-10-22-23(12-18)30-15-29-22/h2-12,14H,13,15H2,1H3
InChIKeyXXSGPBJKYWIBRI-UHFFFAOYSA-N
XLogP4.32
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzodioxole-5-carbonyl)-1-benzyl-6-methylquinolin-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

Related Compounds

7-(3,4-dimethylbenzoyl)-5-[(4-methylphenyl)methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 20864589
7-(4-chlorobenzoyl)-5-[(3-methylphenyl)methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 20864638
N-(1,3-benzodioxol-5-yl)-2-(3-benzoyl-6-methyl-4-oxoquinolin-1-yl)acetamide
CID 18560084
7-benzoyl-5-[(4-methoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 18592568
6-[(3-fluorophenyl)methyl]-8-(4-methylbenzoyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one
CID 20864571
N-(1,3-benzodioxol-5-yl)-2-[6-ethyl-3-(4-methylbenzoyl)-4-oxoquinolin-1-yl]acetamide
CID 18560350
3-(1,3-benzodioxol-5-ylmethyl)-6-methyl-4-oxoquinoline-1-carboxylic acid
CID 141141293
3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1-[(4-methyl-3-azabicyclo[4.1.0]hepta-2,4-dien-2-yl)methyl]quinolin-4-one
CID 143465491
1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one
CID 2137046
6-methoxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylbenzoyl)quinolin-4-one
CID 2136065
2-(3-benzyl-6-methyl-4-oxoquinolin-1-yl)acetic acid
CID 141141284
8-(4-ethylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one
CID 2136450

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxole-5-carbonyl)-1-benzyl-6-methylquinolin-4-one?
The IUPAC name of 3-(1,3-benzodioxole-5-carbonyl)-1-benzyl-6-methylquinolin-4-one (CID 20864529) is 3-(1,3-benzodioxole-5-carbonyl)-1-benzyl-6-methylquinolin-4-one.
What is the SMILES notation for 3-(1,3-benzodioxole-5-carbonyl)-1-benzyl-6-methylquinolin-4-one?
The canonical SMILES for 3-(1,3-benzodioxole-5-carbonyl)-1-benzyl-6-methylquinolin-4-one is Cc1ccc2c(c1)c(=O)c(C(=O)c1ccc3c(c1)OCO3)cn2Cc1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxole-5-carbonyl)-1-benzyl-6-methylquinolin-4-one?
The InChIKey is XXSGPBJKYWIBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO4/c1-16-7-9-21-19(11-16)25(28)20(14-26(21)13-17-5-3-2-4-6-17)24(27)18-8-10-22-23(12-18)30-15-29-22/h2-12,14H,13,15H2,1H3.
What are the key properties of 3-(1,3-benzodioxole-5-carbonyl)-1-benzyl-6-methylquinolin-4-one?
3-(1,3-benzodioxole-5-carbonyl)-1-benzyl-6-methylquinolin-4-one has a molecular weight of 397.43 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxole-5-carbonyl)-1-benzyl-6-methylquinolin-4-one is sourced from PubChem (CID 20864529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).