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SKU: EX1121-30MG Category:
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CID

110635
CAS

171596-29-5
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
InChIKey

WOXKDUGGOYFFRN-IIBYNOLFSA-N
Isomeric SMILES

CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
Canonical SMILES

CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
IUPAC Name

(2R, 8R)-2-(1, 3-benzodioxol-5-yl)-6-methyl-3, 6, 17-triazatetracyclo[8.7.0.03, 8.011, 16]heptadeca-1(10), 11, 13, 15-tetraene-4, 7-dione
Molecular Formula

C22H19N3O4
Molecular Weight

389.4
Monoisotopic Mass

389.13755610
Polar Area

74.9
Complexity

702
XLogP

2.3
Heavy Atom Count

29
Hydrogen Bond Donor Count

1
Hydrogen Bond Acceptor Count

4
Rotatable Bond Count

1
Physical Appearance

White Opaque Liquid
Stability

Room Temperature

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