69366699 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 17 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 12 12 12 13 14 14 15 16 17 18 18 19 19 20 21 22 22 23 24 24 24 25 25 25 21 15 24 16 25 8 11 14 8 10 27 11 20 13 20 12 26 10 11 13 15 28 29 30 17 18 19 16 17 31 21 32 22 33 34 23 23 35 36 37 38 39 40 41 42 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 8 4 5 12 26 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 9.8381 2.8718 2.856 6.374 4.6419 7.2334 6.4011 5.508 5.508 4.6419 6.374 5.508 5.524 7.24 3.7319 3.7239 4.626 8.106 7.24 7.2469 8.9721 8.106 8.9721 2 2.8521 6.0449 4.105 6.128 5.508 4.888 4.6284 8.106 6.7031 7.7898 8.106 9.509 1.6962 1.4595 2.3038 2.2321 2.8497 3.4721 1.0226 0.0257 -2.0226 1.0226 1.0226 -0.4722 -1.9817 1.5226 -0.4775 0.0225 0.0225 2.5226 -1.519 1.5226 -0.4843 -1.5259 -2.0467 1.0226 2.5226 -1.4638 1.5226 3.0226 2.5226 -0.4643 -3.0226 1.8326 1.3325 2.5226 3.1426 2.5226 -2.6667 0.4025 2.8326 -1.7632 3.6426 2.8326 0.0762 -0.768 -1.0048 -3.0202 -3.6425 -3.0249 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 9 9 10 13 14 14 15 16 18 19 21 22 11 20 13 20 12 10 11 13 15 17 18 19 16 17 21 22 23 23 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 470 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000400000000000000000000000000000000003C7881000000000000B1F400001E02100000000C0EC19E2637F6F7C81400A003266364008288293127A009D8A03FEE988F2E62C5FBDB85342A6ED01BDAE827B0D0130E2040010206025000408002040C04A000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-chlorophenyl)-10,11-dimethoxy-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-chlorophenyl)-10,11-dimethoxy-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-chlorophenyl)-10,11-dimethoxy-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.0<SUP>5,13</SUP>]trideca-1(12),2,4,9(13),10-pentaene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-chlorophenyl)-10,11-dimethoxy-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-chlorophenyl)-10,11-dimethoxy-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 6-(3-chlorophenyl)-10,11-dimethoxy-7-methyl-2,4,6,8-tetrazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H17ClN4O2/c1-10-22-16-15-13(8-14(24-2)17(16)25-3)20-9-21-18(15)23(10)12-6-4-5-11(19)7-12/h4-10,22H,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BWZNYPPRYUKMCG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.1040035 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H17ClN4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1NC2=C3C(=CC(=C2OC)OC)N=CN=C3N1C4=CC(=CC=C4)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1NC2=C3C(=CC(=C2OC)OC)N=CN=C3N1C4=CC(=CC=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 59.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.1040035 25 1 0 1 0 0 0 0 1 -1