3,7a-Diazacyclohepta(jk)fluoren-7(1H)-one, 2,3,3a,4,5,6-hexahydro-6,6-dimethyl-3-(phenylmethyl)-, (+-)-, (Z)-2-butenedioate (1:1)
Basic information
- CAS
87255-69-4- Standard SMILES
CC1(C)CCC2c3c(c4ccccc4n3C1=O)CCN2Cc1ccccc1.O=C(O)/C=C/C(=O)O- InChIKey
MDDZSBJLFTWYDP-WLHGVMLRSA-N- Molecular formula
- C28H30N2O5
- Average molar mass
- 474.5 g/mol
- Monoisotopic mass
- 474.21547206
Names & identifiers
- Preferred name
- 3,7a-Diazacyclohepta(jk)fluoren-7(1H)-one, 2,3,3a,4,5,6-hexahydro-6,6-dimethyl-3-(phenylmethyl)-, (+-)-, (Z)-2-butenedioate (1:1)
- IUPAC
- 4-benzyl-8,8-dimethyl-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-9-one;(E)-but-2-enedioic acid
Names & synonyms
3,7a-Diazacyclohepta(jk)fluoren-7(1H)-one, 2,3,3a,4,5,6-hexahydro-6,6-dimethyl-3-(phenylmethyl)-, (+-)-, (Z)-2-butenedioate (1:1)87255-69-4RefChem:1066163
Database identifiers
- CAS
87255-69-4- PubChem CID
- 6448436
Properties
Computed structural properties
- Topological polar surface area
- 99.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 686
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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