650462 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 8 8 8 7 7 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 12 12 15 15 16 16 17 17 18 19 19 20 20 20 21 21 21 22 22 23 24 24 13 14 24 40 8 13 20 11 21 27 7 8 9 10 11 15 14 16 12 17 13 14 19 18 25 18 26 22 28 29 23 30 31 32 33 24 34 35 23 36 37 38 39 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 5.5442 4.666 2.8834 6.4501 3.7782 5.5321 4.666 6.4421 5.5321 3.8 4.65 3.8 5.548 4.666 7.2814 6.3903 2.9061 7.2558 2.9061 7.318 3.7667 2 2 2.8949 7.828 6.3857 3.2449 2.9132 7.7865 2.9132 7.626 7.8562 7.0101 4.3784 3.972 1.4643 1.4643 2.2831 2.6896 2.3429 1.9067 -3.6625 3.3588 0.3859 0.8689 -1.1625 -0.6625 -0.6557 -2.1625 -1.1625 0.379 -2.1625 0.9067 -2.6625 -1.1839 -2.6594 -0.6279 -2.1753 -2.6972 0.8826 1.8689 -1.1417 -2.1833 2.3588 -0.8912 -3.2794 0.5527 -0.0079 -2.4958 -3.3171 0.3445 1.1905 1.4207 1.7683 2.4539 -0.8296 -2.4954 2.4594 1.7738 3.6625 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 6 7 8 9 10 10 11 12 15 16 17 19 22 8 13 7 8 9 11 15 16 12 17 13 19 18 18 22 23 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 585 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003060C1000000000000C14000001E00100800000C0CE1980632C083C002008802A55250008200002502000888818864C80A7032C095B1942108609600D8C9871C88C08E80000040001200008000048000240000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 16-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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-(2-hydroxyethylamino)-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/C19H16N2O3/c1-21-14-8-4-7-13-15(14)16(17(19(21)24)20-9-10-22)11-5-2-3-6-12(11)18(13)23/h2-8,20,22H,9-10H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JHRNUMVGSNJFOB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.11609238 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H16N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN1C2=CC=CC3=C2C(=C(C1=O)NCCO)C4=CC=CC=C4C3=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN1C2=CC=CC3=C2C(=C(C1=O)NCCO)C4=CC=CC=C4C3=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 69.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.11609238 24 0 0 0 0 0 0 0 1 -1