Pagoclone

C23H22ClN3O2CAS 133737-32-3407.90 g/mol

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OONClNN
AmideAryl halideKetoneLactam

Properties

Molecular formula
C23H22ClN3O2
Molar mass
407.90 g/mol
Exact mass
407.1401 Da
logP
5.38Crippen estimate
Polar surface area
63.2 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
6

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
133737-32-3
SMILES
CC(C)CCC(=O)CC1c2ccccc2C(=O)N1c1ccc2ccc(Cl)nc2n1
InChIKey
HIUPRQPBWVEQJJ-UHFFFAOYSA-N
InChI
InChI=1S/C23H22ClN3O2/c1-14(2)7-10-16(28)13-19-17-5-3-4-6-18(17)23(29)27(19)21-12-9-15-8-11-20(24)25-22(15)26-21/h3-6,8-9,11-12,14,19H,7,10,13H2,1-2H3
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.08 (d, J = 7.7 Hz, 1H), 8.03 (d, J = 7.7 Hz, 1H), 7.97 (dd, J = 7.7, 1.6 Hz, 1H), 7.56 (d, J = 7.7 Hz, 1H), 7.53 (m, J = 7.7, 1.6 Hz, 1H), 7.47 (d, J = 7.7 Hz, 1H), 7.46 (m, J = 7.7, 1.6 Hz, 1H), 7.46 (m, J = 7.7, 1.6 Hz, 1H), 5.40 (t, J = 7.0 Hz, 1H), 3.07 (d, J = 7.0 Hz, 2H), 2.44 (t, J = 7.0 Hz, 2H), 1.55 (m, J = 7.0 Hz, 1H), 1.47 (m, J = 7.0 Hz, 2H), 0.86 (d, J = 7.0 Hz, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 211.5, 169.5, 161.3, 159.7, 156.4, 142.0, 137.0, 136.2, 132.0, 131.8, 127.2, 127.1, 126.7, 124.5, 121.7, 113.4, 63.6, 54.6, 40.6, 33.0, 28.0, 22.0.
[M + H]+
[M + H]+ Calcd for C23H23ClN3O2 408.1473
[M + Na]+
[M + Na]+ Calcd for C23H22ClN3NaO2 430.1293
[M − H]−
[M − H]− Calcd for C23H21ClN3O2 406.1328
Elemental analysis
Anal. Calcd for C23H22ClN3O2: C, 67.73; H, 5.44; N, 10.30.

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Names and synonyms

5 names
  • 1H-Isoindol-1-one, 2-(7-chloro-1,8-naphthyridin-2-yl)-2,3-dihydro-3-(5-methyl-2-oxohexyl)-, (+)-
  • (+)-2-(7-Chloro-1,8-naphthyridin-2-yl)-2,3-dihydro-3-(5-methyl-2-oxohexyl)-1H-isoindol-1-one
  • (+)-RP 59037
  • RP 62955
  • IP 456

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Similar compounds

2-(4-Oxocyclohexyl)-1H-isoindole-1,3(2H)-dione104618-32-832 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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