66717960 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 46 47 48 49 50 51 52 53 54 55 17 8 8 8 7 7 7 7 7 6 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 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 14 14 14 15 16 16 16 17 17 18 18 18 19 19 19 21 21 22 22 23 23 24 24 25 26 28 29 30 31 31 31 27 22 23 13 28 31 10 11 16 13 18 41 15 20 45 20 30 25 30 13 14 32 12 33 34 15 17 35 36 37 21 38 39 40 24 42 22 43 44 20 25 26 27 46 47 48 26 28 27 49 29 50 29 51 52 53 54 55 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 10 5 13 14 32 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 43 44 45 46 47 48 49 50 51 52 53 54 55 5.8738 4.9672 8.1318 3.7841 5.6019 6.3179 3.483 2.9021 2.008 6.6001 5.0501 5.2496 7.1519 7.0464 4.5008 5.1556 6.2425 6.3788 3.7841 3.8001 4.6928 5.7161 4.6501 6.4581 2.918 4.6501 5.6781 3.7841 2.918 2 2.918 6.258 4.6392 4.4953 6.4916 7.3231 7.6012 5.7104 4.8789 4.6008 5.7631 6.702 6.9668 6.721 2.9025 4.2238 6.1804 5.3052 7.0469 5.187 2.3811 1.4619 3.228 2.3811 2.608 -4.1399 3.0883 1.6517 3.6399 0.6791 2.004 -1.35 -0.9294 0.633 0.6182 -0.1549 -1.1348 1.4522 -0.2767 -1.7975 1.574 -1.4499 3.0021 0.6399 -0.4016 -2.8213 3.751 2.1399 -2.4689 1.1399 1.1399 -3.1592 2.6399 2.1399 -0.4086 4.1399 0.1011 0.3094 -0.4316 -0.5534 -0.8315 0.0001 1.8507 2.1288 1.2972 1.7273 -1.0336 2.8055 3.5192 -1.5678 -3.2268 4.1619 4.2153 -2.6633 0.8299 2.4499 -0.7165 4.6768 4.4499 3.603 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 12 12 15 17 19 19 19 21 23 23 24 25 28 20 30 25 30 14 15 17 21 24 20 25 26 27 26 28 27 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 614 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB0000400000000000000000000000000000000003C6080000000000000B1F400001E02100000000C2EE19E2637F6F7C81400A803277374008288293127A009D8A1BEEE988F6EE2C5FBFB973C2AEED61BDAE827B0D0130E24400102020240004880020404048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-18-methoxy-10,11-dimethyl-16-oxa-2,10,13,21,23-pentazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaen-12-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-18-methoxy-10,11-dimethyl-16-oxa-2,10,13,21,23-pentazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaen-12-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-18-methoxy-10,11-dimethyl-16-oxa-2,10,13,21,23-pentazatetracyclo[15.6.2.0<SUP>3,8</SUP>.0<SUP>20,24</SUP>]pentacosa-1(23),3(8),4,6,17,19,21,24-octaen-12-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-18-methoxy-10,11-dimethyl-16-oxa-2,10,13,21,23-pentazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaen-12-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloranyl-18-methoxy-10,11-dimethyl-16-oxa-2,10,13,21,23-pentazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaen-12-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-18-methoxy-10,11-dimethyl-16-oxa-2,10,13,21,23-pentazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaen-12-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H24ClN5O3/c1-13-22(29)24-6-7-31-20-9-16-18(10-19(20)30-3)25-12-26-21(16)27-17-8-15(23)5-4-14(17)11-28(13)2/h4-5,8-10,12-13H,6-7,11H2,1-3H3,(H,24,29)(H,25,26,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IMRCUSPPQWSRBN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.1567673 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H24ClN5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(=O)NCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(CN1C)C=CC(=C4)Cl)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(=O)NCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(CN1C)C=CC(=C4)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 88.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.1567673 31 1 0 1 0 0 0 0 1 -1