1789058 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 8 8 8 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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 24 24 25 25 25 13 14 24 25 11 14 26 9 15 27 7 8 9 10 11 12 18 14 13 16 17 13 19 20 28 29 21 30 21 31 22 32 23 35 24 33 34 36 23 37 38 39 40 41 42 43 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 4.666 5.5442 2.0116 6.4501 3.7782 4.666 5.5321 3.8 4.65 5.5321 6.4421 3.8 4.666 5.548 3.7667 6.3903 7.2814 2.9061 2.9061 2.8949 7.2558 2 2 2.8834 2 6.9882 3.2449 4.3784 3.972 6.3857 7.828 2.9132 2.2831 2.6896 2.9132 7.7865 1.4643 1.4643 3.4951 3.0886 2.62 1.9929 1.3801 -4.2556 1.3137 3.2556 -0.2071 0.2759 -1.2556 -1.7556 -1.7556 -0.2141 -2.7556 -1.2487 -2.7556 -3.2556 0.3137 1.2758 -3.2525 -1.777 -1.2209 -3.2902 1.7658 -2.7683 -1.7348 -2.7764 2.7657 4.2556 0.1008 -0.0403 1.1752 1.8608 -3.8725 -1.4843 -0.601 1.8664 1.1807 -3.9102 -3.0888 -1.4227 -3.0885 2.6651 3.3507 4.2627 4.8755 4.2484 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 7 8 8 9 10 11 12 16 17 18 19 22 11 14 7 9 10 11 12 18 14 16 17 19 21 21 22 23 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 586 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003060C1000000000000C14000001E00100000000C0CE1980632C082C004008802A55250008200002502000888818864C8086032C095B1942108629400C8C9871C88C08E80000040001200008000048000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 16-(3-methoxypropylamino)-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-(3-methoxypropylamino)-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-(3-methoxypropylamino)-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-(3-methoxypropylamino)-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-(3-methoxypropylamino)-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-(3-methoxypropylamino)-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/C20H18N2O3/c1-25-11-5-10-21-18-17-12-6-2-3-7-13(12)19(23)14-8-4-9-15(16(14)17)22-20(18)24/h2-4,6-9,21H,5,10-11H2,1H3,(H,22,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SGAPBLVHCYMHCF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.13174244 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H18N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COCCCNC1=C2C3=CC=CC=C3C(=O)C4=C2C(=CC=C4)NC1=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COCCCNC1=C2C3=CC=CC=C3C(=O)C4=C2C(=CC=C4)NC1=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 67.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.13174244 25 0 0 0 0 0 0 0 1 -1