Tadalafil-D3

C₂₂H₁₆D₃N₃O₄CAS 960226-55-5392.43 g/mol

Open in Covalent MOL file

Acetal Amide Ether Lactam

Properties

Molecular formula: C₂₂H₁₆D₃N₃O₄
Molar mass: 392.43 g/mol
Exact mass: 392.1564 Da
logP: 2.21Crippen estimate
Polar surface area: 74.9 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1
Stereocentres: R, Rin 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

960226-55-5

SMILES

[2H]C([2H])([2H])N1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36

InChIKey

WOXKDUGGOYFFRN-WFMNTJQSSA-N

InChI

InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1/i1D3

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), 7.19 (m, J = 8.1, 7.1, 1.2 Hz, 1H), 7.12 (m, J = 7.9, 7.1, 1.0 Hz, 1H), 6.83 (m, J = 7.7, 1.6 Hz, 1H), 6.79 (d, J = 1.6 Hz, 1H), 6.79 (m, J = 7.7 Hz, 1H), 6.57 (s, 2H), 6.11 (s, 1H), 4.58 (t, J = 7.0 Hz, 1H), 4.23 (s, 2H), 3.14 (d, J = 7.0 Hz, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 170.1, 170.1, 145.4, 143.6, 138.4, 136.5, 135.7, 127.3, 122.0, 120.8, 120.3, 119.8, 116.9, 115.0, 113.6, 111.1, 109.8, 64.8, 63.7, 53.8, 35.4, 31.0.

[M + H]+

[M + H]+ Calcd for C22H17D3N3O4 393.1637

[M + Na]+

[M + Na]+ Calcd for C22H16D3N3NaO4 415.1456

[M − H]−

[M − H]− Calcd for C22H15D3N3O4 391.1491

Elemental analysis

Anal. Calcd for C22H16D3N3O4: C, 67.33; H, 5.65; N, 10.71.