Basic information
- Standard SMILES
CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1.O=C(O)/C=C\C(=O)O- InChIKey
GMDCDXMAFMEDAG-BTJKTKAUSA-N- Molecular formula
- C21H20ClNO5
- Average molar mass
- 401.8 g/mol
- Monoisotopic mass
- 401.1030004
Names & identifiers
- Preferred name
- 5-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole maleate
- IUPAC
- (Z)-but-2-enedioic acid;9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
Names & synonyms
SCHEMBL6029138CHEMBL3544974SCHEMBL29374126GMDCDXMAFMEDAG-BTJKTKAUSA-NHMS5079P05EBC-26957DB06216EN300-16929915-chloro-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]oxepino[4,5-c]pyrrole maleate(2Z)-but-2-enedioic acid; 9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^{2,6}.0^{7,12}]octadeca-1(14),7(12),8,10,15,17-hexaene
Database identifiers
- PubChem CID
- 11954293
Properties
Computed structural properties
- Topological polar surface area
- 87.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 482
Related reactions
5 records
Compound notes
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