68896 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 8 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 16 16 17 17 18 18 18 20 20 21 22 22 22 19 22 19 5 9 14 6 12 13 6 10 23 7 8 11 9 24 25 26 27 15 28 29 12 16 17 15 19 18 30 31 32 20 33 21 34 35 36 37 21 38 39 40 41 42 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 5 3 6 10 23 3 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 2.8022 3.8364 7.1003 5.4805 6.1966 6.2895 7.0986 7.9548 7.9557 5.2484 6.7895 5.7895 4.5225 7.1495 4.4057 7.3242 5.2549 8.0391 3.7204 6.8104 5.7687 2 6.1868 8.5643 8.1789 8.1807 8.565 4.8035 5.5977 6.5344 6.9664 3.8383 7.9442 4.6349 7.7559 8.5907 8.3223 7.1224 5.4566 2.3702 1.5027 1.6298 0.1797 1.5691 -1.6832 0.3877 -1.2376 -0.2001 0.3877 -0.1433 -1.1508 -1.6686 1.3388 1.3388 -0.0213 -2.682 -1.0563 2.2327 2.2327 -3.1388 0.5758 3.1388 3.1388 0.7768 -1.8575 -0.257 0.4348 -1.7286 -1.0361 -2.1004 -2.1808 -2.6046 -3.2744 -1.3063 2.2255 2.2255 -3.6903 -3.4219 -2.5872 3.6745 3.6745 1.2741 1.147 0.2795 8 8 3 8 8 8 8 8 8 8 8 4 4 5 6 7 11 11 12 16 17 20 6 12 10 7 11 12 16 17 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 490 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 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 00000371E07B30000000000000000000000000000001600000003C408000000000005881F000001E00000000000C28C19E0632C8F30C1400A80324F24C00828020210220089820B864D80A64E2C0B1B1953008608000D8E9871080C00E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaene-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaene-2-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 6-ethyl-1,6-diazatetracyclo[7.6.1.0<SUP>5,16</SUP>.0<SUP>10,15</SUP>]hexadeca-2,9(16),10,12,14-pentaene-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaene-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaene-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-ethyl-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-2,9(16),10,12,14-pentaene-2-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H20N2O2/c1-3-19-11-10-13-12-6-4-5-7-14(12)20-16(18(21)22-2)9-8-15(19)17(13)20/h4-7,9,15H,3,8,10-11H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JWOSSISWAJNJIA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.152477885 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H20N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCC2=C3C1CC=C(N3C4=CC=CC=C24)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1CCC2=C3C1CC=C(N3C4=CC=CC=C24)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 34.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 296.152477885 22 1 0 1 0 0 0 0 1 -1