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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

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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：C_₁₅H_₂₀ClFO_₂
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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2.Computational chemical data

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