(4-bromo-2-fluorophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate

C17H13BrFNO4 — CID 55341076

IUPAC(4-bromo-2-fluorophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Oc1ccc(Br)cc1F
InChIInChI=1S/C17H13BrFNO4/c18-10-3-4-12(11(19)6-10)24-13(21)7-20-16(22)14-8-1-2-9(5-8)15(14)17(20)23/h1-4,6,8-9,14-15H,5,7H2
InChIKeyJTGVFCODNJWVBD-UHFFFAOYSA-N
MW394.20 g/mol
LogP2.30
Rot. Bonds3

About (4-bromo-2-fluorophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate

(4-bromo-2-fluorophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate (PubChem CID 55341076) has the molecular formula C17H13BrFNO4 and a molecular weight of 394.20 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
PubChem CID55341076
Molecular FormulaC17H13BrFNO4
Molecular Weight394.20 g/mol
Exact Mass393.00
IUPAC Name(4-bromo-2-fluorophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Oc1ccc(Br)cc1F
InChIInChI=1S/C17H13BrFNO4/c18-10-3-4-12(11(19)6-10)24-13(21)7-20-16(22)14-8-1-2-9(5-8)15(14)17(20)23/h1-4,6,8-9,14-15H,5,7H2
InChIKeyJTGVFCODNJWVBD-UHFFFAOYSA-N
XLogP2.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate?
The IUPAC name of (4-bromo-2-fluorophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate (CID 55341076) is (4-bromo-2-fluorophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate.
What is the SMILES notation for (4-bromo-2-fluorophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate?
The canonical SMILES for (4-bromo-2-fluorophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate is O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Oc1ccc(Br)cc1F.
What is the InChIKey of (4-bromo-2-fluorophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate?
The InChIKey is JTGVFCODNJWVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO4/c18-10-3-4-12(11(19)6-10)24-13(21)7-20-16(22)14-8-1-2-9(5-8)15(14)17(20)23/h1-4,6,8-9,14-15H,5,7H2.
What are the key properties of (4-bromo-2-fluorophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate?
(4-bromo-2-fluorophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate has a molecular weight of 394.20 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl) 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate is sourced from PubChem (CID 55341076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).