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Basic information
- Standard SMILES
O=C1CC(c2cccc(-n3cnnn3)c2)=Nc2ccc(C#Cc3ccc(F)cc3)cc2N1- InChIKey
KNCGPBVBGQNEPA-UHFFFAOYSA-N- Molecular formula
- C24H15FN6O
- Average molar mass
- 422.4 g/mol
- Monoisotopic mass
- 422.12913729
Names & identifiers
- Preferred name
- 8-(4-Fluoro-phenylethynyl)-4-(3-tetrazol-1-yl-phenyl)-1,3-dihydro-benzo[b][1,4]diazepin-2-one
- IUPAC
- 8-[2-(4-fluorophenyl)ethynyl]-4-[3-(tetrazol-1-yl)phenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
Names & synonyms
CHEMBL430408SCHEMBL5869285KNCGPBVBGQNEPA-UHFFFAOYSA-NBDBM503728768-(4-Fluoro-phenylethynyl)-4-(3-tetrazol-1-yl-phenyl)-1,3-dihydro-benzo [b][1,4]diazepin-2-one8-(4-Fluoro-phenylethynyl)-4-(3-tetrazol-1-yl-phenyl)-1,3-dihydro-benzo[b][1,4]diazepin-2-one
Database identifiers
- PubChem CID
- 9845127
- ChEMBL
CHEMBL430408
Properties
Computed structural propertiesFilling in
- XLogP
- 3.8
- Topological polar surface area
- 85.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 782
Related reactions
4 records
Compound notes
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