1-Piperazineethanol, 4-(10,11-dihydro-8-fluoro-2-methoxydibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate, hydrate (2:2:1)
Basic information
- CAS
57536-81-9- Standard SMILES
COc1ccc2c(c1)CC(N1CCN(CCO)CC1)c1cc(F)ccc1S2.O=C(O)/C=C/C(=O)O- InChIKey
MMQGKEQQCKTIIE-WLHGVMLRSA-N- Molecular formula
- C25H29FN2O6S
- Average molar mass
- 504.6 g/mol
- Monoisotopic mass
- 504.17303598
Names & identifiers
- Preferred name
- 1-Piperazineethanol, 4-(10,11-dihydro-8-fluoro-2-methoxydibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate, hydrate (2:2:1)
- IUPAC
- (E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
Names & synonyms
1-Piperazineethanol, 4-(10,11-dihydro-8-fluoro-2-methoxydibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate, hydrate (2:2:1)57536-81-9RefChem:1056547
Database identifiers
- CAS
57536-81-9- PubChem CID
- 6446342
Properties
Computed structural properties
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 596
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Compound notes
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