(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

Alcohol Amide Aryl halide Lactam

Properties

Molecular formula: C₂₆H₂₃F₂N₃O₄
Molar mass: 479.48 g/mol
Exact mass: 479.1657 Da
logP: 3.00Crippen estimate
Polar surface area: 98.7 Å²
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.

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Identifiers

CAS number

209984-57-6

SMILES

C[C@@H](C(=O)N[C@H]1C2=CC=CC=C2C3=CC=CC=C3N(C1=O)C)NC(=O)[C@H](C4=CC(=CC(=C4)F)F)O

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

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.73 (dd, J = 7.7, 1.6 Hz, 1H), 7.68 (dd, J = 7.7, 1.6 Hz, 1H), 7.66 (dd, J = 7.7, 1.6 Hz, 1H), 7.56 (m, J = 7.7, 1.6 Hz, 1H), 7.56 (m, J = 7.7, 1.6 Hz, 1H), 7.46 (m, J = 7.7, 1.6 Hz, 1H), 7.39 (m, J = 7.7, 1.6 Hz, 1H), 7.28 (m, J = 7.7, 1.6 Hz, 1H), 6.83 (dd, J = 1.6 Hz, J(H,F) = 8.8 Hz, 2H), 6.77 (tt, J = 1.6 Hz, J(H,F) = 8.8 Hz, 1H), 6.28 (d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.77 (s, 1H), 4.73 (qd, J = 7.0, 5.0 Hz, 1H), 2.85 (s, 3H), 2.00 (br s, 1H), 1.39 (d, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 174.6, 172.1, 171.1, 164.5 (dd, J(C,F) = 245.0, 8.0 Hz), 142.6 (t, J(C,F) = 8.0 Hz), 142.1, 140.0, 137.0, 133.3, 127.6, 127.5, 127.5, 127.4, 127.3, 127.1, 124.5, 120.8, 108.1 (dd, J(C,F) = 21.0, 3.2 Hz), 98.9 (t, J(C,F) = 21.0 Hz), 84.2, 59.5, 53.8, 26.0, 19.6.

[M + H]+

[M + H]+ Calcd for C26H24F2N3O4 480.1729

[M + Na]+

[M + Na]+ Calcd for C26H23F2N3NaO4 502.1549

[M − H]−

[M − H]− Calcd for C26H22F2N3O4 478.1584

Elemental analysis

Anal. Calcd for C26H23F2N3O4: C, 65.13; H, 4.84; N, 8.76.

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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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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