2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1H-indazol-3-yl)acetamide

C18H15FN4O3 — CID 136535406

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1H-indazol-3-yl)acetamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1n[nH]c2cc(F)ccc12
InChIInChI=1S/C18H15FN4O3/c19-10-3-4-11-12(6-10)21-22-16(11)20-13(24)7-23-17(25)14-8-1-2-9(5-8)15(14)18(23)26/h1-4,6,8-9,14-15H,5,7H2,(H2,20,21,22,24)
InChIKeyHLAOJCLGUGMRBD-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.45
Rot. Bonds3

About 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1H-indazol-3-yl)acetamide

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1H-indazol-3-yl)acetamide (PubChem CID 136535406) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1H-indazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1H-indazol-3-yl)acetamide
PubChem CID136535406
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1H-indazol-3-yl)acetamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1n[nH]c2cc(F)ccc12
InChIInChI=1S/C18H15FN4O3/c19-10-3-4-11-12(6-10)21-22-16(11)20-13(24)7-23-17(25)14-8-1-2-9(5-8)15(14)18(23)26/h1-4,6,8-9,14-15H,5,7H2,(H2,20,21,22,24)
InChIKeyHLAOJCLGUGMRBD-UHFFFAOYSA-N
XLogP1.45
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1H-indazol-3-yl)acetamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1H-indazol-3-yl)acetamide (CID 136535406) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1H-indazol-3-yl)acetamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1H-indazol-3-yl)acetamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1H-indazol-3-yl)acetamide is O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1n[nH]c2cc(F)ccc12.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1H-indazol-3-yl)acetamide?
The InChIKey is HLAOJCLGUGMRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3/c19-10-3-4-11-12(6-10)21-22-16(11)20-13(24)7-23-17(25)14-8-1-2-9(5-8)15(14)18(23)26/h1-4,6,8-9,14-15H,5,7H2,(H2,20,21,22,24).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1H-indazol-3-yl)acetamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1H-indazol-3-yl)acetamide has a molecular weight of 354.34 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-fluoro-1H-indazol-3-yl)acetamide is sourced from PubChem (CID 136535406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).