Basic information
- CAS
127654-02-8- Standard SMILES
CN1C(=O)c2ccncc2/C(=C/CCCCC(=O)O)c2ccccc21- InChIKey
QFZVHDITZGTVJH-VGOFMYFVSA-N- Molecular formula
- C20H20N2O3
- Average molar mass
- 336.4 g/mol
- Monoisotopic mass
- 336.1473925
Names & identifiers
- Preferred name
- Hexanoic acid, 6-(5,6-dihydro-6-methyl-5-oxo-11H-pyrido(4,3-c)(1)benzazepin-11-ylidene)-, (E)-
- IUPAC
- (6E)-6-(6-methyl-5-oxopyrido[4,3-c][1]benzazepin-11-ylidene)hexanoic acid
Names & synonyms
Hexanoic acid, 6-(5,6-dihydro-6-methyl-5-oxo-11H-pyrido(4,3-c)(1)benzazepin-11-ylidene)-, (E)-127654-02-8RefChem:1086634(E)-11-(5-Carboxypentylidene)-6-methyl-5,11-diydropyrido(4,3-c)(1)benzazepin-5(6H)-one(E)-6-(5,6-Dihydro-6-methyl-5-oxo-11H-pyrido(4,3-c)(1)benzazepin-11-ylidene)hexanoic acidSCHEMBL9043756
Database identifiers
- CAS
127654-02-8- PubChem CID
- 6449697
- Nikkaji
- J692.141H
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 70.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 531
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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