51585474 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 35 17 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 2 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 26 26 27 24 25 14 15 6 9 11 10 12 14 15 17 9 10 14 28 15 29 16 30 13 31 32 13 33 34 35 36 18 19 22 23 20 37 21 38 24 39 24 40 25 41 26 42 27 27 43 44 1 1 2 2 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 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 8 9 14 10 28 2 1 9 5 8 15 29 1 1 10 6 16 8 30 2 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 9.8138 2.5352 5.6552 4.5704 6.9626 7.7716 4.8532 6.4626 6.1536 7.4626 7.2723 8.5744 8.2663 5.6569 5.1595 8.0504 3.9021 9.0449 7.6437 9.6327 8.2315 3.6942 3.159 9.226 2.7431 2.2079 2 6.7242 5.8899 7.1812 6.6661 7.338 9.1404 8.8854 8.2017 8.8728 9.2971 7.0271 10.2493 7.9793 4.155 3.2879 1.7472 1.4103 2.8598 2.1952 1.2059 -2.1328 -1.9151 -1.3274 -0.3791 -0.3763 -1.3274 -0.3763 -2.8598 -1.9138 -2.8589 0.2059 -1.3248 0.4327 -0.0701 0.3282 1.3463 1.1372 2.1553 0.9081 -0.7392 2.0508 1.2171 -0.4302 0.548 0.4324 -2.1354 0.1761 -2.9899 -3.4763 -2.1667 -1.3774 -3.4755 -2.988 -0.2382 1.4111 1.0724 2.7217 1.3229 -1.3456 -0.845 0.7396 6 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 16 16 17 17 18 19 20 21 22 23 25 26 28 29 16 18 19 22 23 20 21 24 24 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 626 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000041000000000000000000000000162C58000306000000000162C00014000001E0248000001AD2AC1982430C0830000008802255250008200002107041888018866A808603AC1D3B1942008608420C8CA171D88C08E02000000020000000400000004000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,6<I>S</I>,7<I>R</I>)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.0<SUP>2,6</SUP>]undecane-3,5-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,6S,7R)-7-(4-bromophenyl)-4-(3-chlorophenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H17BrClN3O2/c21-13-7-5-12(6-8-13)17-16-18(24-10-2-9-23(17)24)20(27)25(19(16)26)15-4-1-3-14(22)11-15/h1,3-8,11,16-18H,2,9-10H2/t16-,17-,18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LTXBXKMAYZVNNP-BZSNNMDCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.01927 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H17BrClN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2C(C3C(N2C1)C(=O)N(C3=O)C4=CC(=CC=C4)Cl)C5=CC=C(C=C5)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2[C@H]([C@H]3[C@H](N2C1)C(=O)N(C3=O)C4=CC(=CC=C4)Cl)C5=CC=C(C=C5)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 43.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.01927 27 3 3 0 0 0 0 0 1 -1