7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione

C14H14BrNO3 — CID 74020999

IUPAC7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione
SMILESCOc1ccc(CN2C(=O)C3CC(=O)C2C3Br)cc1
InChIInChI=1S/C14H14BrNO3/c1-19-9-4-2-8(3-5-9)7-16-13-11(17)6-10(12(13)15)14(16)18/h2-5,10,12-13H,6-7H2,1H3
InChIKeyATTAUGCAPKFDOR-UHFFFAOYSA-N
MW324.17 g/mol
LogP1.76
Rot. Bonds3

About 7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione

7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione (PubChem CID 74020999) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is 7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione.

Molecular Properties

Compound Name7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione
PubChem CID74020999
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione
SMILESCOc1ccc(CN2C(=O)C3CC(=O)C2C3Br)cc1
InChIInChI=1S/C14H14BrNO3/c1-19-9-4-2-8(3-5-9)7-16-13-11(17)6-10(12(13)15)14(16)18/h2-5,10,12-13H,6-7H2,1H3
InChIKeyATTAUGCAPKFDOR-UHFFFAOYSA-N
XLogP1.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione 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 7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione?
The IUPAC name of 7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione (CID 74020999) is 7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione.
What is the SMILES notation for 7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione?
The canonical SMILES for 7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione is COc1ccc(CN2C(=O)C3CC(=O)C2C3Br)cc1.
What is the InChIKey of 7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione?
The InChIKey is ATTAUGCAPKFDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-19-9-4-2-8(3-5-9)7-16-13-11(17)6-10(12(13)15)14(16)18/h2-5,10,12-13H,6-7H2,1H3.
What are the key properties of 7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione?
7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione has a molecular weight of 324.17 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[(4-methoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane-3,6-dione is sourced from PubChem (CID 74020999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).