3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,2-oxazol-3-yl)propanamide

C18H13N3O4 — CID 2945949

IUPAC3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,2-oxazol-3-yl)propanamide
SMILESO=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccon1
InChIInChI=1S/C18H13N3O4/c22-15(19-14-8-10-25-20-14)7-9-21-17(23)12-5-1-3-11-4-2-6-13(16(11)12)18(21)24/h1-6,8,10H,7,9H2,(H,19,20,22)
InChIKeyVHDWLJGVPWNNIJ-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.45
Rot. Bonds4

About 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,2-oxazol-3-yl)propanamide

3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,2-oxazol-3-yl)propanamide (PubChem CID 2945949) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,2-oxazol-3-yl)propanamide
PubChem CID2945949
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Name3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,2-oxazol-3-yl)propanamide
SMILESO=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccon1
InChIInChI=1S/C18H13N3O4/c22-15(19-14-8-10-25-20-14)7-9-21-17(23)12-5-1-3-11-4-2-6-13(16(11)12)18(21)24/h1-6,8,10H,7,9H2,(H,19,20,22)
InChIKeyVHDWLJGVPWNNIJ-UHFFFAOYSA-N
XLogP2.45
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.45
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

4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-3-isoxazolylbutanamide
CID 2946890
4-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(5-methyl-3-isoxazolyl)butanamide
CID 2972876
3-(4-fluorophenyl)-2-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4076694
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(1,2-oxazol-3-yl)-1-oxoisoquinoline-4-carboxamide
CID 58286931
3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 87988333
3-[3,5-bis(trifluoromethyl)phenyl]-N-(1,2-oxazol-3-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-4-carboxamide
CID 87988589
4-fluoro-N-(1,2-oxazol-3-yl)naphthalene-1-carboxamide
CID 105601013
2-(4,4-difluoro-1,3-dioxoisoquinolin-2-yl)-N-(1,2-oxazol-3-yl)acetamide
CID 146132598
1-(2,5-dimethylbenzyl)-N-isoxazol-3-yl-2-oxo-1,2-dihydropyridine-3-carboxamide
CID 7598693
N1-(isoxazol-3-yl)-N2-(2-morpholino-2-(naphthalen-1-yl)ethyl)oxalamide
CID 16813229
N-(5-methyl-1,2-oxazol-3-yl)naphthalene-1-carboxamide
CID 1201665
3-[7-[3-(dimethylamino)propyl]-1-oxoisoquinolin-2(1H)-yl]-N-isoxazol-3-yl-4-methylbenzamide
CID 11626141

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,2-oxazol-3-yl)propanamide?
The IUPAC name of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,2-oxazol-3-yl)propanamide (CID 2945949) is 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,2-oxazol-3-yl)propanamide?
The canonical SMILES for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,2-oxazol-3-yl)propanamide is O=C(CCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1ccon1.
What is the InChIKey of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,2-oxazol-3-yl)propanamide?
The InChIKey is VHDWLJGVPWNNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c22-15(19-14-8-10-25-20-14)7-9-21-17(23)12-5-1-3-11-4-2-6-13(16(11)12)18(21)24/h1-6,8,10H,7,9H2,(H,19,20,22).
What are the key properties of 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,2-oxazol-3-yl)propanamide?
3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,2-oxazol-3-yl)propanamide has a molecular weight of 335.32 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 2945949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).