3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-fluorophenyl)propanamide

C18H17FN2O3 — CID 4199503

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-fluorophenyl)propanamide
SMILESO=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(F)c1
InChIInChI=1S/C18H17FN2O3/c19-12-2-1-3-13(9-12)20-14(22)6-7-21-17(23)15-10-4-5-11(8-10)16(15)18(21)24/h1-5,9-11,15-16H,6-8H2,(H,20,22)
InChIKeyCHLKQRUPGWGTPZ-UHFFFAOYSA-N
MW328.34 g/mol
LogP1.96
Rot. Bonds4

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-fluorophenyl)propanamide

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-fluorophenyl)propanamide (PubChem CID 4199503) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-fluorophenyl)propanamide
PubChem CID4199503
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-fluorophenyl)propanamide
SMILESO=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(F)c1
InChIInChI=1S/C18H17FN2O3/c19-12-2-1-3-13(9-12)20-14(22)6-7-21-17(23)15-10-4-5-11(8-10)16(15)18(21)24/h1-5,9-11,15-16H,6-8H2,(H,20,22)
InChIKeyCHLKQRUPGWGTPZ-UHFFFAOYSA-N
XLogP1.96
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-fluorophenyl)propanamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-fluorophenyl)propanamide (CID 4199503) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-fluorophenyl)propanamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-fluorophenyl)propanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-fluorophenyl)propanamide is O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1cccc(F)c1.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-fluorophenyl)propanamide?
The InChIKey is CHLKQRUPGWGTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3/c19-12-2-1-3-13(9-12)20-14(22)6-7-21-17(23)15-10-4-5-11(8-10)16(15)18(21)24/h1-5,9-11,15-16H,6-8H2,(H,20,22).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-fluorophenyl)propanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-fluorophenyl)propanamide has a molecular weight of 328.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(3-fluorophenyl)propanamide is sourced from PubChem (CID 4199503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).