2-methoxy-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide

C17H12N2O5 — CID 11609502

IUPAC2-methoxy-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
SMILESCOc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIInChI=1S/C17H12N2O5/c1-24-13-5-3-2-4-11(13)16(22)18-9-6-7-10-12(8-9)14(20)17(23)19-15(10)21/h2-8H,1H3,(H,18,22)(H,19,21,23)
InChIKeyCETPVHGKBOTXDY-UHFFFAOYSA-N
MW324.29 g/mol
LogP1.40
Rot. Bonds3

About 2-methoxy-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide

2-methoxy-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide (PubChem CID 11609502) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 2-methoxy-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide.

Molecular Properties

Compound Name2-methoxy-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
PubChem CID11609502
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name2-methoxy-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
SMILESCOc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O
InChIInChI=1S/C17H12N2O5/c1-24-13-5-3-2-4-11(13)16(22)18-9-6-7-10-12(8-9)14(20)17(23)19-15(10)21/h2-8H,1H3,(H,18,22)(H,19,21,23)
InChIKeyCETPVHGKBOTXDY-UHFFFAOYSA-N
XLogP1.40
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-4-oxochromene-3-carboxamide
CID 132941421
N-(3-(2-fluoroethoxy)phenyl)-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
CID 24883488
2-methoxy-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 11594984
N-(2-Methoxy-phenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11646889
2-methoxy-N-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 11702560
2-methoxy-N-(4-methylphenyl)benzamide
CID 780793
N-(4-Methoxy-phenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11552973
N-(3-Methoxy-phenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11654098
N-(3-Propoxy-phenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11683258
N-(3-Ethoxy-phenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11711242
N-[2-(2-methoxybenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145964196
2-methoxy-N-[2-(2-methoxybenzoyl)-3-oxo-1,4-dihydroisoquinolin-7-yl]benzamide
CID 145964974

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide?
The IUPAC name of 2-methoxy-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide (CID 11609502) is 2-methoxy-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide.
What is the SMILES notation for 2-methoxy-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide?
The canonical SMILES for 2-methoxy-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide is COc1ccccc1C(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O.
What is the InChIKey of 2-methoxy-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide?
The InChIKey is CETPVHGKBOTXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-24-13-5-3-2-4-11(13)16(22)18-9-6-7-10-12(8-9)14(20)17(23)19-15(10)21/h2-8H,1H3,(H,18,22)(H,19,21,23).
What are the key properties of 2-methoxy-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide?
2-methoxy-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide has a molecular weight of 324.29 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide is sourced from PubChem (CID 11609502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).