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Basic information
- Standard SMILES
CN1C[C@H](Nc2ccc(/C=C3\c4ccccc4COc4cc(F)ccc43)cc2[N+](=O)[O-])[C@@H](O)C1- InChIKey
NTIADCDUCFABNS-YZIQXBFJSA-N- Molecular formula
- C26H24FN3O4
- Average molar mass
- 461.5 g/mol
- Monoisotopic mass
- 461.17508442
Names & identifiers
- Preferred name
- (3S,4s)-4-(4-((E)-(3-fluorodibenzo[b,e]oxepin-11(6H)-ylidene)methyl)-2-nitrophenylamino)-1-methylpyrrolidin-3-ol
- IUPAC
- (3S,4S)-4-[4-[(E)-(3-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)methyl]-2-nitroanilino]-1-methylpyrrolidin-3-ol
Names & synonyms
SCHEMBL2254500NTIADCDUCFABNS-YZIQXBFJSA-N(3S,4s)-4-(4-((E)-(3-fluorodibenzo[b,e]oxepin-11(6H)-ylidene)methyl)-2-nitrophenylamino)-1-methylpyrrolidin-3-ol
Database identifiers
- PubChem CID
- 57748760
Properties
Computed structural propertiesFilling in
- XLogP
- 4.7
- Topological polar surface area
- 90.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 761
Related reactions
2 records
Compound notes
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