1796110 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 8 8 7 7 6 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 2 3 3 3 4 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 14 14 14 15 15 16 16 17 17 17 18 18 19 20 20 20 21 21 22 22 22 23 23 24 25 25 25 12 13 7 12 20 8 14 26 6 8 9 7 10 15 12 11 18 13 16 13 21 17 27 28 19 29 19 30 22 31 32 23 33 34 35 36 37 24 38 25 39 40 24 41 42 43 44 45 2 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 5.5442 4.666 6.4501 3.7782 4.666 5.5321 6.4421 4.65 3.8 5.5321 3.8 5.548 4.666 3.7667 7.2814 6.3903 2.8949 2.9061 7.2558 7.318 2.9061 2.8834 2 2 2.0116 3.2449 4.3784 3.972 7.828 6.3857 2.2831 2.6896 2.9132 7.7865 7.626 7.8562 7.0101 2.9132 3.4951 3.0886 1.4643 1.4643 2.3154 1.4711 1.7078 1.8136 -3.7556 0.2928 0.7758 -0.7556 -1.2556 -0.7488 0.2859 -1.2556 -2.2556 -2.2556 0.8136 -2.7556 1.7758 -1.277 -2.7526 2.2657 -0.721 -2.2684 0.7895 -2.7903 3.2657 -1.2348 -2.2764 3.7556 0.4597 1.6752 2.3608 -0.9843 -3.3725 2.3663 1.6807 -0.101 -2.5889 0.2514 1.0974 1.3276 -3.4102 3.1651 3.8507 -0.9227 -2.5885 4.2961 4.0594 3.2151 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 6 6 7 8 9 9 10 11 15 16 18 21 23 7 12 6 8 7 10 15 12 11 18 16 21 19 19 23 24 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 597 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003060C1000000000000C14000001E00100000000C0CC1980432C083C000008802A55250008200002502000888818864C8086032C095B1942108609600C8C9871C88C08E80000040001200008000048000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 16-(butylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 16-(butylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 16-(butylamino)-14-methyl-14-azatetracyclo[7.7.1.0<SUP>2,7</SUP>.0<SUP>13,17</SUP>]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 16-(butylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 16-(butylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 16-(butylamino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-8,15-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H20N2O2/c1-3-4-12-22-19-18-13-8-5-6-9-14(13)20(24)15-10-7-11-16(17(15)18)23(2)21(19)25/h5-11,22H,3-4,12H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XBTMSTNRBIQWHK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.152477885 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H20N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCNC1=C2C3=CC=CC=C3C(=O)C4=C2C(=CC=C4)N(C1=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCNC1=C2C3=CC=CC=C3C(=O)C4=C2C(=CC=C4)N(C1=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 49.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 332.152477885 25 0 0 0 0 0 0 0 1 -1