chempirical

(alphaS)-N-((1S)-2-(((7S)-6,7-Dihydro-5-methyl-6-oxo-5H-dibenz(b,d)azepin-7-yl)amino)-1-methyl-2-oxoethyl)-3,5-difluoro-alpha-hydroxybenzeneacetamide

C26H23F2N3O4CAS 209984-57-6479.48 g/mol

Open in Covalent MOL file
NHOHOFFOHNON
AlcoholAmideAryl halideLactam

Properties

Molecular formula
C26H23F2N3O4
Molar mass
479.48 g/mol
Exact mass
479.1657 Da
logP
4.68Crippen estimate
Polar surface area
105.7 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
5
Stereocentres
S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
209984-57-6
SMILES
C[C@H](N=C(O)[C@@H](O)c1cc(F)cc(F)c1)C(O)=N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey
ULSSJYNJIZWPSB-CVRXJBIPSA-N
InChI
InChI=1S/C26H23F2N3O4/c1-14(29-25(34)23(32)15-11-16(27)13-17(28)12-15)24(33)30-22-20-9-4-3-7-18(20)19-8-5-6-10-21(19)31(2)26(22)35/h3-14,22-23,32H,1-2H3,(H,29,34)(H,30,33)/t14-,22-,23-/m0/s1

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Names and synonyms

4 names
  • (αS)-N-[(1S)-2-[[(7S)-6,7-Dihydro-5-methyl-6-oxo-5H-dibenz[B,D]azepin-7-yl]amino]-1-methyl-2-oxoethyl]-3,5-difluoro-α-hydroxybenzeneacetamide
  • Benzeneacetamide, N-[(1S)-2-[[(7S)-6,7-dihydro-5-methyl-6-oxo-5H-dibenz[b,d]azepin-7-yl]amino]-1-methyl-2-oxoethyl]-3,5-difluoro-α-hydroxy-, (αS)-
  • LY 411575
  • LY 411,575

Work with (alphaS)-N-((1S)-2-(((7S)-6,7-Dihydro-5-methyl-6-oxo-5H-dibenz(b,d)azepin-7-yl)amino)-1-methyl-2-oxoethyl)-3,5-difluoro-alpha-hydroxybenzeneacetamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dapt (chemical)208255-80-537 % similar 3,5-Difluoromandelic acid132741-31-233 % similar 3-Ethyl-1-methyl-1,3-dihydro-2H-indol-2-one2525-35-131 % similar Fmoc-3,5-difluoro-D-phenylalanine205526-25-630 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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