110635 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 23 24 25 25 26 26 27 29 29 13 15 24 29 28 29 8 9 15 11 18 34 13 17 23 10 13 30 11 16 31 12 32 33 12 14 18 19 17 20 21 35 36 22 25 38 24 37 26 39 27 40 41 42 43 28 27 44 28 45 46 47 48 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 8 5 13 10 30 2 1 9 5 11 16 31 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 7.0213 8.2788 8.7995 7.7226 6.9654 4.5124 8.3618 6.6564 6.2962 5.6782 5.3181 5.0091 7.3413 4.015 7.9808 6.6053 8.6837 3.7086 3.3334 7.5834 5.9361 2.6994 9.0281 7.8924 2.3191 6.2451 2 7.2233 8.6947 6.3875 6.9027 5.1524 5.9105 4.5113 9.2319 9.0629 7.9983 3.5313 5.3297 2.5152 8.5658 9.4412 9.4904 1.9056 5.8303 1.3942 9.3147 8.7597 -3.5696 0.3005 2.3735 3.5696 -0.8864 0.2311 -2.4134 -1.8374 -0.1432 -2.0453 -0.3511 -1.3022 -2.6222 -1.2996 -0.6541 0.8078 -1.4228 -0.3539 -2.0791 1.0158 1.551 -0.1222 -3.1592 1.9668 -1.8708 2.502 -0.8857 2.71 3.362 -2.6438 -0.0143 -2.3739 -2.6202 0.8511 -1.7124 -0.9323 0.555 -2.6667 1.4221 0.4698 -3.5722 -3.6215 -2.7461 -2.3327 2.9628 -0.7539 3.3622 3.9786 8 8 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 9 11 12 14 14 16 16 18 19 20 21 22 24 25 26 11 18 30 16 12 14 18 19 20 21 22 25 24 26 27 28 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 702 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000000000001624000003C7881000000000058B1F400001E00100000000C2CC19E0732CEF3C99400A80325725400828820212220089921BEEC981D66F2C4B1BBB4302A64D611CEE807B8D9F39EA0000100000240004000020000048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (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 IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (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 IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>,8<I>R</I>)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.0<SUP>3,8</SUP>.0<SUP>11,16</SUP>]heptadeca-1(10),11,13,15-tetraene-4,7-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (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 IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (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 IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (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-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 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 Standard 1 1.0.6 InChI iupac.org 2021.10.14 WOXKDUGGOYFFRN-IIBYNOLFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.13755610 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H19N3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.4 ReferenceStandardization Structure 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 Bypass - this structure was created from CID 110635 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.13755610 29 2 2 0 0 0 0 0 1 -1