Basic information
- Standard SMILES
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](c2cccc(F)c2F)CNC1=S- InChIKey
PJNPAINTUGJDDS-ZWNOBZJWSA-N- Molecular formula
- C17H22F2N2O2S
- Average molar mass
- 356.4 g/mol
- Monoisotopic mass
- 356.13700545
Names & identifiers
- Preferred name
- tert-Butyl (3R,6S)-6-(2,3-difluorophenyl)-2-thioxoazepan-3-ylcarbamate
- IUPAC
- tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-sulfanylideneazepan-3-yl]carbamate
Names & synonyms
SCHEMBL12219232PJNPAINTUGJDDS-ZWNOBZJWSA-Ntert-Butyl (3R,6S)-6-(2,3-difluorophenyl)-2-thioxoazepan-3-ylcarbamatetert-butyl [(3R,6S)-6-(2,3-difluorophenyl)-2-thioxoazepan-3-yl]carbamate
Database identifiers
- PubChem CID
- 59734935
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 82.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 470
Related reactions
15 records
Linked notes
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