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C₂₂H₂₂FN₅O₃CAS 1202757-89-8423.45 g/mol

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Alkene Amide Aryl halide Ether Secondary amine

Properties

Molecular formula: C₂₂H₂₂FN₅O₃
Molar mass: 423.45 g/mol
Exact mass: 423.1707 Da
logP: 4.25Crippen estimate
Polar surface area: 97.4 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 10

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

1202757-89-8

SMILES

COCCOC1=CC=C(C=C1)NC2=NC=C(C(=N2)NC3=CC(=CC=C3)NC(=O)C=C)F

InChIKey

KXBDTLQSDKGAEB-UHFFFAOYSA-N

InChI

InChI=1S/C22H22FN5O3/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.42 (d, J(H,F) = 8.8 Hz, 1H), 7.40 (br s, 1H), 7.24 (m, J = 7.7 Hz, 1H), 7.18 (t, J = 1.6 Hz, 1H), 7.13 (m, J = 7.7, 1.6 Hz, 1H), 6.97 (d, J = 7.7 Hz, 2H), 6.83 (d, J = 7.7 Hz, 2H), 6.78 (dt, J = 7.7, 1.6 Hz, 1H), 6.62 (dd, J = 16.8, 10.8 Hz, 1H), 6.23 (dd, J = 16.8, 1.4 Hz, 1H), 5.71 (dd, J = 10.8, 1.4 Hz, 1H), 4.33 (t, J = 7.0 Hz, 2H), 3.95 (t, J = 7.0 Hz, 2H), 3.60 (br s, 1H), 3.60 (br s, 1H), 3.30 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 169.3 (d, J(C,F) = 3.2 Hz), 166.3, 158.0 (d, J(C,F) = 21.0 Hz), 152.3, 144.2 (d, J(C,F) = 21.0 Hz), 143.2 (d, J(C,F) = 3.2 Hz), 138.9, 138.8 (d, J(C,F) = 245.0 Hz), 135.3, 129.8, 129.4, 128.3, 118.7, 114.8, 113.3, 112.8, 109.6, 72.7, 72.7, 53.6.

[M + H]+

[M + H]+ Calcd for C22H23FN5O3 424.1779

[M + Na]+

[M + Na]+ Calcd for C22H22FN5NaO3 446.1599

[M − H]−

[M − H]− Calcd for C22H21FN5O3 422.1634

Elemental analysis

Anal. Calcd for C22H22FN5O3: C, 62.40; H, 5.24; N, 16.54.