199507 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 7 7 7 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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 13 14 16 17 17 17 18 19 19 20 20 20 21 21 21 22 22 23 24 24 25 25 24 25 15 6 10 17 15 20 21 16 18 38 7 8 26 11 12 13 28 29 10 12 15 27 30 31 14 19 32 14 18 16 22 33 34 35 36 23 37 24 39 40 25 41 42 23 43 44 45 46 47 48 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 3 7 8 26 1 1 9 10 12 15 27 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 2.8641 2.0116 5.5437 2.8718 6.5317 5.5277 4.6616 6.3937 3.7436 4.6457 4.6616 3.7516 6.3937 5.5277 2.8757 5.5437 6.4155 7.0116 3.7516 2.0038 3.7359 4.6457 3.7436 2 3.732 6.267 3.7424 7.0043 6.6057 5.0466 4.2484 3.2183 6.7192 6.956 6.1117 7.6294 3.2183 6.8177 1.3929 1.794 3.9502 4.346 4.6481 3.2055 1.7857 1.3898 4.343 3.9418 4.1219 0.6186 0.6183 2.1219 -3.5718 -0.4232 -0.9232 -0.9232 0.6253 1.1461 -1.9232 -0.4163 -1.9232 -2.4232 1.1219 -3.4647 1.1083 -2.7015 -2.43 2.6186 2.6253 -3.9924 -3.4716 3.6186 3.6253 -0.0039 1.2453 -1.0308 -0.3406 1.619 1.6221 -0.7325 0.5678 1.4121 1.6488 -2.6498 -2.1138 -4.1219 2.7239 2.0352 2.0435 2.7353 -4.6124 -3.7795 4.2004 3.5086 3.52 4.2087 8 8 5 5 8 8 8 8 8 8 8 8 5 5 6 9 11 11 13 13 14 16 19 22 16 18 26 15 14 19 14 18 16 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 571 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371E07B30000000000000000000000000000001600000003C6081000000000058C1F000001E00100000000D28E19E063EC0F3C99400A8033577540082802031022008D9A13864980A20EAC0D191872008609600D8C8071080C00E80000040001200001000048000240000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-morpholino-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-(4-morpholinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6<I>a</I><I>R</I>,9<I>R</I>)-7-methyl-6,6<I>a</I>,8,9-tetrahydro-4<I>H</I>-indolo[4,3-fg]quinolin-9-yl]-morpholin-4-ylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-morpholin-4-ylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-morpholin-4-yl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6aR,9R)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-morpholino-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H23N3O2/c1-22-12-14(20(24)23-5-7-25-8-6-23)9-16-15-3-2-4-17-19(15)13(11-21-17)10-18(16)22/h2-4,9,11,14,18,21H,5-8,10,12H2,1H3/t14-,18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OTQWCDNEJVKXKG-RDTXWAMCSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.17902698 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H23N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC(C=C2C1CC3=CNC4=CC=CC2=C34)C(=O)N5CCOCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N5CCOCC5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 48.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 337.17902698 25 2 2 0 0 0 0 0 1 -1