Basic information
- Standard SMILES
Cc1ncoc1-c1nnc(SCCCN2CCc3ccc4oc(C(F)(F)C(F)(F)F)nc4c3CC2)n1C- InChIKey
VCJRZGBNXMAJCB-UHFFFAOYSA-N- Molecular formula
- C23H23F5N6O2S
- Average molar mass
- 542.5 g/mol
- Monoisotopic mass
- 542.15233598
Names & identifiers
- Preferred name
- 8-[3-[[4-Methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(perfluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine
- IUPAC
- 8-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine
Names & synonyms
CHEMBL402215SCHEMBL4868217VCJRZGBNXMAJCB-UHFFFAOYSA-NDTXSID401348235BDBM504235998-[3-[[4-methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(1,1,2,2,2-pentafluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine8-[3-[[4-Methyl-5-(4-methyl-1,3-oxazol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(perfluoroethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine
Database identifiers
- PubChem CID
- 11699532
- DTXSID
DTXSID401348235- ChEMBL
CHEMBL402215
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 7
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 784
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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