6356140 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 49 8 8 8 8 7 7 6 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 1 2 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 13 13 14 15 15 16 16 17 18 18 19 19 20 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 29 29 29 11 12 14 28 29 9 10 15 11 12 19 8 9 11 30 10 12 31 13 32 14 33 16 18 20 17 34 17 21 35 22 36 24 25 37 38 39 23 40 23 41 42 26 43 27 44 28 45 28 46 47 48 49 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 7 8 9 11 30 1 1 8 7 12 10 31 2 1 9 5 7 13 32 1 1 10 5 8 14 33 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 49 3.4988 6.9809 7.9154 4.7973 5.5321 5.2119 4.8752 5.864 4.666 6.2691 4.4764 6.0678 3.8 7.2476 5.5321 3.8 4.666 2.9061 5.1083 7.5582 2.9061 2 2 4.1951 5.9178 4.0914 5.8141 4.9009 5.6068 4.0296 6.7092 3.979 6.4308 6.069 4.666 2.9132 8.1476 7.7508 6.9689 2.9132 1.4643 1.4643 3.6932 6.484 3.5252 6.316 5.2428 6.1087 5.9708 0.447 0.084 1.8282 -3.981 3.0334 -0.0025 1.5616 1.4585 2.5334 2.3663 0.6574 0.4916 3.0334 2.5725 4.0334 4.0334 4.5334 2.4987 -0.9971 3.523 4.5681 3.0126 4.0542 -1.4047 -1.5842 -2.3993 -2.5788 -2.9864 -4.5681 1.6479 1.3686 2.0329 2.9648 4.3434 5.1534 1.8788 3.3304 4.1124 3.7157 5.188 2.7005 4.3663 -1.0407 -1.3316 -2.6519 -2.9428 -5.07 -4.932 -4.0662 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 7 8 9 10 13 13 16 18 19 19 21 22 24 25 26 27 30 31 32 14 16 18 21 22 24 25 23 23 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 741 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800000000000000000000000000000162C00000306080000000160040814000001E00000000000D2CC1980632C6830004008802A55650008208002122000888018E6C880C263AC4F1BB84302864C431C8E807BDCBC0BE80400000001000000080000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,11S,12R,16S)-11-acetyl-14-(4-methoxyphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,11S,12R,16S)-11-acetyl-14-(4-methoxyphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,11<I>S</I>,12<I>R</I>,16<I>S</I>)-11-acetyl-14-(4-methoxyphenyl)-10,14-diazatetracyclo[8.6.0.0<SUP>2,7</SUP>.0<SUP>12,16</SUP>]hexadeca-2,4,6,8-tetraene-13,15-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,11S,12R,16S)-11-acetyl-14-(4-methoxyphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,11S,12R,16S)-11-ethanoyl-14-(4-methoxyphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,11S,12R,16S)-11-acetyl-14-(4-methoxyphenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H20N2O4/c1-13(26)20-18-19(21-17-6-4-3-5-14(17)11-12-24(20)21)23(28)25(22(18)27)15-7-9-16(29-2)10-8-15/h3-12,18-21H,1-2H3/t18-,19+,20-,21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QMQNARXGXSUFLB-PLACYPQZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.14230712 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H20N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C1C2C(C3N1C=CC4=CC=CC=C34)C(=O)N(C2=O)C5=CC=C(C=C5)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)[C@@H]1[C@H]2[C@@H]([C@@H]3N1C=CC4=CC=CC=C34)C(=O)N(C2=O)C5=CC=C(C=C5)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 388.14230712 29 4 4 0 0 0 0 0 1 -1