phenyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoate

C21H23Br2NO4 — CID 4574563

IUPACphenyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)Oc1ccccc1)N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O
InChIInChI=1S/C21H23Br2NO4/c1-10(2)8-14(21(27)28-11-6-4-3-5-7-11)24-19(25)15-12-9-13(16(15)20(24)26)18(23)17(12)22/h3-7,10,12-18H,8-9H2,1-2H3
InChIKeyYQDIBLKFUMCQRF-UHFFFAOYSA-N
MW513.23 g/mol
LogP3.78
Rot. Bonds5

About phenyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoate

phenyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoate (PubChem CID 4574563) has the molecular formula C21H23Br2NO4 and a molecular weight of 513.23 g/mol. Its IUPAC name is phenyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoate.

Molecular Properties

Compound Namephenyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoate
PubChem CID4574563
Molecular FormulaC21H23Br2NO4
Molecular Weight513.23 g/mol
Exact Mass511.00
IUPAC Namephenyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)Oc1ccccc1)N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O
InChIInChI=1S/C21H23Br2NO4/c1-10(2)8-14(21(27)28-11-6-4-3-5-7-11)24-19(25)15-12-9-13(16(15)20(24)26)18(23)17(12)22/h3-7,10,12-18H,8-9H2,1-2H3
InChIKeyYQDIBLKFUMCQRF-UHFFFAOYSA-N
XLogP3.78
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.23
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoate?
The IUPAC name of phenyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoate (CID 4574563) is phenyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoate.
What is the SMILES notation for phenyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoate?
The canonical SMILES for phenyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoate is CC(C)CC(C(=O)Oc1ccccc1)N1C(=O)C2C3CC(C(Br)C3Br)C2C1=O.
What is the InChIKey of phenyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoate?
The InChIKey is YQDIBLKFUMCQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2NO4/c1-10(2)8-14(21(27)28-11-6-4-3-5-7-11)24-19(25)15-12-9-13(16(15)20(24)26)18(23)17(12)22/h3-7,10,12-18H,8-9H2,1-2H3.
What are the key properties of phenyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoate?
phenyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoate has a molecular weight of 513.23 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-4-methylpentanoate is sourced from PubChem (CID 4574563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).