Basic information
- CAS
28443-84-7- Standard SMILES
COC(=O)C1=C(C(=O)OC)C2(c3ccccc3)c3ccccc3C(=O)C1N2C1CCCCC1- InChIKey
VXLDKAIUAGICGO-UHFFFAOYSA-N- Molecular formula
- C27H27NO5
- Average molar mass
- 445.5 g/mol
- Monoisotopic mass
- 445.18892296
Names & identifiers
- Preferred name
- 5H-Benzocyclohepten-5,8-imine-6,7-dicarboxylic acid, 10-cyclohexyl-8,9-dihydro-9-oxo-5-phenyl-, dimethyl ester
- IUPAC
- dimethyl 12-cyclohexyl-8-oxo-1-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6,10-tetraene-10,11-dicarboxylate
Names & synonyms
NSC697942CHEMBL1999175DTXSID901113184NSC-69794228443-84-75H-Benzocyclohepten-5,8-imine-6,7-dicarboxylic acid, 10-cyclohexyl-8,9-dihydro-9-oxo-5-phenyl-, dimethyl esterNCI60_034998dimethyl cyclohexyl-oxo-phenyl-[?]dicarboxylate6,7-Dimethyl 10-cyclohexyl-8,9-dihydro-9-oxo-5-phenyl-5H-benzocyclohepten-5,8-imine-6,7-dicarboxylateDimethyl 10-cyclohexyl-9-oxo-5-phenyl-8,9-dihydro-5H-5,8-epiminobenzo[7]annulene-6,7-dicarboxylate
Database identifiers
- CAS
28443-84-7- PubChem CID
- 394469
- DTXSID
DTXSID901113184- ChEMBL
CHEMBL1999175
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 72.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 837
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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