4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide

C20H17N3O4 — CID 2972876

IUPAC4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCc1cc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)no1
InChIInChI=1S/C20H17N3O4/c1-12-11-16(22-27-12)21-17(24)9-4-10-23-19(25)14-7-2-5-13-6-3-8-15(18(13)14)20(23)26/h2-3,5-8,11H,4,9-10H2,1H3,(H,21,22,24)
InChIKeyVJYWXFUEDKLLFM-UHFFFAOYSA-N
MW363.37 g/mol
LogP3.15
Rot. Bonds5

About 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide

4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide (PubChem CID 2972876) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
PubChem CID2972876
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
SMILESCc1cc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)no1
InChIInChI=1S/C20H17N3O4/c1-12-11-16(22-27-12)21-17(24)9-4-10-23-19(25)14-7-2-5-13-6-3-8-15(18(13)14)20(23)26/h2-3,5-8,11H,4,9-10H2,1H3,(H,21,22,24)
InChIKeyVJYWXFUEDKLLFM-UHFFFAOYSA-N
XLogP3.15
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Soretolide
CID 198730
N-(4-(3-(5-tert-butylisoxazol-3-yl)ureido)phenyl)-2-naphthamide
CID 11339372
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CID 20924386
N-(5-methyl-1,2-oxazol-3-yl)-[1,1'-biphenyl]-4-carboxamide
CID 670727
2-(3-methylbutyl)-N-(5-methyl-3-isoxazolyl)-1,3-dioxo-5-isoindolinecarboxamide
CID 977141
2-cyclohexyl-N-(5-methyl-3-isoxazolyl)-1,3-dioxo-5-isoindolinecarboxamide
CID 1331098
2-benzyl-N-(5-methyl-3-isoxazolyl)-1,3-dioxo-5-isoindolinecarboxamide
CID 1331616
4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-3-isoxazolylbutanamide
CID 2946890
N-(5-methyl-3-isoxazolyl)-1,3-dioxo-2-propyl-5-isoindolinecarboxamide
CID 2953834
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(5-methylisoxazol-3-yl)propanamide
CID 2966361
3,4-dimethyl-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 670706
3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(1,2-oxazol-3-yl)propanamide
CID 2945949

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The IUPAC name of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide (CID 2972876) is 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide.
What is the SMILES notation for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The canonical SMILES for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide is Cc1cc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)no1.
What is the InChIKey of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
The InChIKey is VJYWXFUEDKLLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-12-11-16(22-27-12)21-17(24)9-4-10-23-19(25)14-7-2-5-13-6-3-8-15(18(13)14)20(23)26/h2-3,5-8,11H,4,9-10H2,1H3,(H,21,22,24).
What are the key properties of 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide?
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide has a molecular weight of 363.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide is sourced from PubChem (CID 2972876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).