1-adamantyl-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)methanone

C18H26BrNO — CID 80670229

IUPAC1-adamantyl-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESO=C(N1C2CCC1CC(Br)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26BrNO/c19-14-6-15-1-2-16(7-14)20(15)17(21)18-8-11-3-12(9-18)5-13(4-11)10-18/h11-16H,1-10H2
InChIKeyQJGAWCIOEORBOV-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.12
Rot. Bonds1

About 1-adamantyl-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)methanone

1-adamantyl-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 80670229) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-adamantyl-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name1-adamantyl-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID80670229
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC Name1-adamantyl-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)methanone
SMILESO=C(N1C2CCC1CC(Br)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H26BrNO/c19-14-6-15-1-2-16(7-14)20(15)17(21)18-8-11-3-12(9-18)5-13(4-11)10-18/h11-16H,1-10H2
InChIKeyQJGAWCIOEORBOV-UHFFFAOYSA-N
XLogP4.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-adamantyl-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)methanone 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 1-adamantyl-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of 1-adamantyl-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)methanone (CID 80670229) is 1-adamantyl-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for 1-adamantyl-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for 1-adamantyl-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)methanone is O=C(N1C2CCC1CC(Br)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is QJGAWCIOEORBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO/c19-14-6-15-1-2-16(7-14)20(15)17(21)18-8-11-3-12(9-18)5-13(4-11)10-18/h11-16H,1-10H2.
What are the key properties of 1-adamantyl-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)methanone?
1-adamantyl-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 352.32 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 80670229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).