5311203 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 16 17 18 18 19 19 21 22 23 23 23 24 24 24 25 25 25 13 20 23 21 24 20 8 11 13 12 14 17 16 17 9 12 26 10 27 28 11 29 30 31 32 16 15 15 19 18 20 33 21 34 22 35 22 36 25 37 38 39 40 41 42 43 44 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 8 5 9 12 26 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 6.1782 5.5912 2.9882 6.7903 6.3678 4.3434 4.1301 6.1453 7 7.748 7.3581 5.2443 5.7443 4.1208 4.7443 5.1083 3.6582 4.3788 3.0886 5.8299 3.35 2.7005 6.3128 2 6.074 6.1083 6.6291 7.4551 8.1051 8.2896 7.9508 7.2395 3.0437 4.7709 2.7076 2.0871 6.88 6.6578 2.0948 1.3873 1.9052 5.4719 5.926 6.6761 3.0402 -2.6995 4.2101 -1.4497 1.3574 0.3825 -1.2128 0.3825 -0.1252 0.5295 1.4439 -0.0514 2.1392 1.3574 2.1392 -1.0361 -0.3378 3.1146 1.4968 -1.7284 3.2778 2.4634 -3.3918 4.3629 -4.3629 -0.4667 -0.622 -0.5462 0.0226 0.8313 1.6258 2.0525 -0.2557 3.5948 1.0076 2.5535 -3.6422 -2.8767 4.9756 4.4577 3.7502 -4.2149 -4.965 -4.511 8 8 8 8 6 8 8 8 8 8 8 8 6 6 7 7 8 12 14 14 15 18 19 21 12 17 16 17 26 16 15 19 18 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 542 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800000000000000000000000000000162C00000300000000580000000B1C000001E00000000000C2CE19E0637DE970C1400A80325F37C0482882D3732A009D801BE7CC88E6E7AC4FDBB9731A86EC613D8E9E7BEC8308E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (7<I>S</I>)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.0<SUP>2,6</SUP>.0<SUP>7,11</SUP>]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (7S)-15-methoxy-12-oxo-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (7S)-15-methoxy-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7S)-12-keto-15-methoxy-2,4,11-triazatetracyclo[11.4.0.02,6.07,11]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H19N3O4/c1-3-25-18(23)15-16-14-5-4-8-20(14)17(22)12-9-11(24-2)6-7-13(12)21(16)10-19-15/h6-7,9-10,14H,3-5,8H2,1-2H3/t14-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YKYOQIXTECBVBB-AWEZNQCLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 341.13755610 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H19N3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 341.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C2C3CCCN3C(=O)C4=C(N2C=N1)C=CC(=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C2[C@@H]3CCCN3C(=O)C4=C(N2C=N1)C=CC(=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 341.13755610 25 1 1 0 0 0 0 0 1 1