Midostaurin

C35H30N4O4CAS 120685-11-2570.65 g/mol

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ONNNHONOO
AmideEtherLactam

Properties

Molecular formula
C35H30N4O4
Molar mass
570.65 g/mol
Exact mass
570.2267 Da
logP
5.91Crippen estimate
Polar surface area
77.7 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3
Stereocentres
S, R, R, 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
120685-11-2
SMILES
C[C@@]12[C@@H]([C@@H](C[C@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC
InChIKey
BMGQWWVMWDBQGC-AKZXJVOYSA-N
InChI
InChI=1S/C35H30N4O4/c1-35-32(42-3)25(37(2)34(41)19-11-5-4-6-12-19)17-26(43-35)38-23-15-9-7-13-20(23)28-29-22(18-36-33(29)40)27-21-14-8-10-16-24(21)39(35)31(27)30(28)38/h4-16,25-26,32H,17-18H2,1-3H3,(H,36,40)/t25-,26+,32-,35+/m1/s1
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.97 (dd, J = 7.7, 1.6 Hz, 2H), 7.78 (dd, J = 7.7, 1.6 Hz, 1H), 7.78 (dd, J = 7.7, 1.6 Hz, 1H), 7.61 (m, J = 7.7, 1.6 Hz, 1H), 7.61 (m, J = 7.7, 1.6 Hz, 1H), 7.53 (m, J = 7.7, 1.6 Hz, 1H), 7.51 (m, J = 7.7, 1.6 Hz, 1H), 7.51 (m, J = 7.7, 1.6 Hz, 1H), 7.51 (m, J = 7.7, 1.6 Hz, 1H), 7.51 (m, J = 7.7, 1.6 Hz, 1H), 7.46 (m, J = 7.7 Hz, 2H), 6.48 (t, J = 7.0 Hz, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 4.80 (d, J = 5.0 Hz, 2H), 4.46 (m, J = 7.0 Hz, 1H), 4.36 (m, J = 7.0 Hz, 1H), 3.30 (s, 3H), 2.85 (s, 3H), 2.41 (t, J = 7.0 Hz, 2H), 1.74 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 170.0, 166.3, 139.7, 133.4, 131.8, 131.1, 131.1, 131.1, 131.1, 129.7, 128.5, 128.5, 128.5, 128.4, 128.4, 127.2, 126.1, 126.1, 121.0, 121.0, 119.5, 119.5, 119.5, 119.5, 116.8, 105.7, 98.6, 51.7, 49.6, 49.6, 37.6, 31.0, 21.6.
[M + H]+
[M + H]+ Calcd for C35H31N4O4 571.2340
[M + Na]+
[M + Na]+ Calcd for C35H30N4NaO4 593.2159
[M − H]−
[M − H]− Calcd for C35H29N4O4 569.2194
Elemental analysis
Anal. Calcd for C35H30N4O4: C, 73.67; H, 5.30; N, 9.82.

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Names and synonyms

10 names
  • Benzamide, N-[(9S,10R,11R,13R)-2,3,10,11,12,13-hexahydro-10-methoxy-9-methyl-1-oxo-9,13-epoxy-1H,9H-diindolo[1,2,3-gh:3′,2′,1′-lm]pyrrolo[3,4-j][1,7]benzodiazonin-11-yl]-N-methyl-
  • Benzamide, N-(2,3,10,11,12,13-hexahydro-10-methoxy-9-methyl-1-oxo-9,13-epoxy-1H,9H-diindolo[1,2,3-gh:3′,2′,1′-lm]pyrrolo[3,4-j][1,7]benzodiazonin-11-yl)-N-methyl-, [9S-(9α,10β,11β,13α)]-
  • 9,13-Epoxy-1H,9H-diindolo[1,2,3-gh:3′,2′,1′-lm]pyrrolo[3,4-j][1,7]benzodiazonine, benzamide deriv.
  • N-[(9S,10R,11R,13R)-2,3,10,11,12,13-Hexahydro-10-methoxy-9-methyl-1-oxo-9,13-epoxy-1H,9H-diindolo[1,2,3-gh:3′,2′,1′-lm]pyrrolo[3,4-j][1,7]benzodiazonin-11-yl]-N-methylbenzamide
  • CGP 41251
  • Benzoylstaurosporine
  • N-Benzoylstaurosporine
  • CGP 41231
  • PKC 412
  • Rydapt

Work with Midostaurin

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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