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C₂₂H₂₀FN₃O₂CAS 1129669-05-1377.42 g/mol

Open in Covalent MOL file

Alkene Amide Aryl halide Lactam Secondary amine

Properties

Molecular formula: C₂₂H₂₀FN₃O₂
Molar mass: 377.42 g/mol
Exact mass: 377.1540 Da
logP: 3.16Crippen estimate
Polar surface area: 65.2 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 5

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

1129669-05-1

SMILES

CC1=C(C2=CC=CC=C2N1)C3=C(C(=O)N(C3=O)C)NCCC4=CC=C(C=C4)F

InChIKey

ZKJAZFUFPPSFCO-UHFFFAOYSA-N

InChI

InChI=1S/C22H20FN3O2/c1-13-18(16-5-3-4-6-17(16)25-13)19-20(22(28)26(2)21(19)27)24-12-11-14-7-9-15(23)10-8-14/h3-10,24-25H,11-12H2,1-2H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.10 (br s, 1H), 7.65 (dd, J = 7.9, 1.2 Hz, 1H), 7.40 (dd, J = 8.1, 1.0 Hz, 1H), 7.22 (dd, J = 7.7 Hz, J(H,F) = 5.5 Hz, 2H), 7.19 (m, J = 8.1, 7.1, 1.2 Hz, 1H), 7.12 (m, J = 7.9, 7.1, 1.0 Hz, 1H), 7.04 (dd, J = 7.7 Hz, J(H,F) = 8.8 Hz, 2H), 3.60 (br s, 1H), 3.55 (t, J = 7.0 Hz, 2H), 2.99 (t, J = 7.0 Hz, 2H), 2.85 (s, 3H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 169.0, 169.0, 160.7 (d, J(C,F) = 245.0 Hz), 148.5, 139.6 (d, J(C,F) = 3.2 Hz), 135.7, 131.2, 128.7 (d, J(C,F) = 8.0 Hz), 125.5, 122.0, 120.8, 119.8, 114.0 (d, J(C,F) = 21.0 Hz), 112.4, 112.0, 111.1, 44.4, 40.2, 26.0, 19.8.

[M + H]+

[M + H]+ Calcd for C22H21FN3O2 378.1612

[M + Na]+

[M + Na]+ Calcd for C22H20FN3NaO2 400.1432

[M − H]−

[M − H]− Calcd for C22H19FN3O2 376.1467

Elemental analysis

Anal. Calcd for C22H20FN3O2: C, 70.01; H, 5.34; N, 11.13.