Basic information
- Standard SMILES
COc1ccc(Cn2c(=O)n3ncnc3c3cc(-n4nc(C)ccc4=O)cnc32)cc1- InChIKey
NXFSHDPRZJMZIU-UHFFFAOYSA-N- Molecular formula
- C21H17N7O3
- Average molar mass
- 415.4 g/mol
Names & identifiers
- Preferred name
- 8-[(4-Methoxyphenyl)methyl]-12-(3-methyl-6-oxopyridazin-1-yl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
- IUPAC
- 8-[(4-methoxyphenyl)methyl]-12-(3-methyl-6-oxopyridazin-1-yl)-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
Names & synonyms
CHEMBL5771640SCHEMBL16788469NXFSHDPRZJMZIU-UHFFFAOYSA-N
Database identifiers
- PubChem CID
- 86705387
- ChEMBL
CHEMBL5771640
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 779
Related reactions
2 records
Compound notes
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