8-azabicyclo[3.2.1]oct-2-en-8-yl-(6-bromo-2-methylindazol-3-yl)methanone

C16H16BrN3O — CID 73168778

IUPAC8-azabicyclo[3.2.1]oct-2-en-8-yl-(6-bromo-2-methylindazol-3-yl)methanone
SMILESCn1nc2cc(Br)ccc2c1C(=O)N1C2C=CCC1CC2
InChIInChI=1S/C16H16BrN3O/c1-19-15(13-8-5-10(17)9-14(13)18-19)16(21)20-11-3-2-4-12(20)7-6-11/h2-3,5,8-9,11-12H,4,6-7H2,1H3
InChIKeySMVKNNICOFHQIU-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.27
Rot. Bonds1

About 8-azabicyclo[3.2.1]oct-2-en-8-yl-(6-bromo-2-methylindazol-3-yl)methanone

8-azabicyclo[3.2.1]oct-2-en-8-yl-(6-bromo-2-methylindazol-3-yl)methanone (PubChem CID 73168778) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 8-azabicyclo[3.2.1]oct-2-en-8-yl-(6-bromo-2-methylindazol-3-yl)methanone.

Molecular Properties

Compound Name8-azabicyclo[3.2.1]oct-2-en-8-yl-(6-bromo-2-methylindazol-3-yl)methanone
PubChem CID73168778
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name8-azabicyclo[3.2.1]oct-2-en-8-yl-(6-bromo-2-methylindazol-3-yl)methanone
SMILESCn1nc2cc(Br)ccc2c1C(=O)N1C2C=CCC1CC2
InChIInChI=1S/C16H16BrN3O/c1-19-15(13-8-5-10(17)9-14(13)18-19)16(21)20-11-3-2-4-12(20)7-6-11/h2-3,5,8-9,11-12H,4,6-7H2,1H3
InChIKeySMVKNNICOFHQIU-UHFFFAOYSA-N
XLogP3.27
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-azabicyclo[3.2.1]oct-2-en-8-yl-(6-bromo-2-methylindazol-3-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 8-azabicyclo[3.2.1]oct-2-en-8-yl-(6-bromo-2-methylindazol-3-yl)methanone?
The IUPAC name of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(6-bromo-2-methylindazol-3-yl)methanone (CID 73168778) is 8-azabicyclo[3.2.1]oct-2-en-8-yl-(6-bromo-2-methylindazol-3-yl)methanone.
What is the SMILES notation for 8-azabicyclo[3.2.1]oct-2-en-8-yl-(6-bromo-2-methylindazol-3-yl)methanone?
The canonical SMILES for 8-azabicyclo[3.2.1]oct-2-en-8-yl-(6-bromo-2-methylindazol-3-yl)methanone is Cn1nc2cc(Br)ccc2c1C(=O)N1C2C=CCC1CC2.
What is the InChIKey of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(6-bromo-2-methylindazol-3-yl)methanone?
The InChIKey is SMVKNNICOFHQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-19-15(13-8-5-10(17)9-14(13)18-19)16(21)20-11-3-2-4-12(20)7-6-11/h2-3,5,8-9,11-12H,4,6-7H2,1H3.
What are the key properties of 8-azabicyclo[3.2.1]oct-2-en-8-yl-(6-bromo-2-methylindazol-3-yl)methanone?
8-azabicyclo[3.2.1]oct-2-en-8-yl-(6-bromo-2-methylindazol-3-yl)methanone has a molecular weight of 346.23 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-azabicyclo[3.2.1]oct-2-en-8-yl-(6-bromo-2-methylindazol-3-yl)methanone is sourced from PubChem (CID 73168778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).