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Home> Encyclopedia >   /  Organic Intermediate  /  Hormones and synthetic substitutes  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Central Nervous System Agents
N-[(7S)-10-(ethylsulfanyl)-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]hexopyranosylamine structure
N-[(7S)-10-(ethylsulfanyl)-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]hexopyranosylamine structure

N-[(7S)-10-(ethylsulfanyl)-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]hexopyranosylamine

Iupac Name:1-(4-fluorophenyl)-2-pyrrolidin-1-ylpropan-1-one
CAS No.:28117-76-2
Molecular Weight:221.275
1. Names and Identifiers
1.1 Name
N-[(7S)-10-(ethylsulfanyl)-1,2,3-trimethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl]hexopyranosylamine
1.2 Synonyms

(7s)-10-ethylsulfanyl-1,2,3-trimethoxy-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-6,7-dihydro-5h-benzo[a]heptalen-9-one AC1L70D1 benzo[a]heptalen-9(5h)-one,7-dihydro-1,2,3-trimethoxy-, (s)- DTXSID90307055 nsc186309 PL066245

1.3 CAS No.
28117-76-2
1.4 CID
43227583
1.5 Molecular Formula
C15H20ClFO2 (isomer)
1.6 Inchi
InChI=1S/C13H16FNO/c1-10(15-8-2-3-9-15)13(16)11-4-6-12(14)7-5-11/h4-7,10H,2-3,8-9H2,1H3
1.7 InChkey
UYOUBVZNVDVMOA-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C(=O)C1=CC=C(C=C1)F)N2CCCC2
1.9 Isomers Smiles
CC(C(=O)C1=CC=C(C=C1)F)N2CCCC2
2. Computational chemical data
  • Molecular Weight:221.275g/mol
  • Molecular Formula:C15H20ClFO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.7
  • Exact Mass:221.121592296
  • Monoisotopic Mass:221.121592296
  • Complexity:242
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:20.3
  • Heavy Atom Count:16
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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