7-(4-Fluorophenyl)-1-methyl-7,8-dihydropyrazolo[5,4-d][1,3]thiazepin-4-one
Basic information
- CAS
27209-40-1- Standard SMILES
Cn1ncc2c1NC(c1ccc(F)cc1)SCC2=O- InChIKey
CIPLLNSAYULDDQ-UHFFFAOYSA-N- Molecular formula
- C13H12FN3OS
- Average molar mass
- 277.32 g/mol
- Monoisotopic mass
- 277.06851135
Names & identifiers
- Preferred name
- 7-(4-Fluorophenyl)-1-methyl-7,8-dihydropyrazolo[5,4-d][1,3]thiazepin-4-one
- IUPAC
- 7-(4-fluorophenyl)-1-methyl-7,8-dihydropyrazolo[5,4-d][1,3]thiazepin-4-one
Names & synonyms
MLS00310721027209-40-1NSC206666CHEMBL2144842DTXSID70418315NSC-206666SMR0018220857-(4-Fluorophenyl)-1-methyl-2,7-dihydro-1H-pyrazolo[3,4-d][1,3]thiazepin-4(5H)-one
Database identifiers
- CAS
27209-40-1- PubChem CID
- 307969
- DTXSID
DTXSID70418315- ChEMBL
CHEMBL2144842
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 72.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 349
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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