59130222 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 17 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 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 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 20 20 21 21 22 23 24 24 25 27 28 29 29 29 26 16 21 25 29 9 10 15 11 14 36 13 19 45 19 28 22 28 11 30 31 12 32 33 34 35 13 17 20 16 37 38 39 40 41 42 43 24 44 19 22 23 26 46 23 25 27 47 26 48 27 49 50 51 52 53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 2 1 1 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 44 45 46 47 48 49 50 51 52 53 5.8738 4.9672 3.7841 5.6019 6.3179 3.483 2.9021 2.008 6.6001 5.0501 7.1519 5.2496 4.5008 6.3788 5.1556 5.7161 6.2425 3.7841 3.8001 4.6928 4.6501 2.918 4.6501 6.4581 3.7841 5.6781 2.918 2 2.918 6.4554 7.1687 4.6392 4.4953 7.669 7.494 5.7631 6.9668 6.721 5.7104 4.8789 4.6008 6.1804 5.3052 6.702 2.9025 4.2238 5.187 7.0469 2.3811 1.4619 3.228 2.3811 2.608 -4.1399 3.0883 3.6399 0.6791 2.004 -1.35 -0.9294 0.633 0.6182 -0.1549 1.4522 -1.1348 -1.7975 3.0021 1.574 3.751 -1.4499 0.6399 -0.4016 -2.8213 2.1399 1.1399 1.1399 -2.4689 2.6399 -3.1592 2.1399 -0.4086 4.1399 0.0153 0.3711 0.3094 -0.4316 1.11 1.9692 1.7273 2.8055 3.5192 1.8507 2.1288 1.2972 4.1619 4.2153 -1.0336 -1.5678 -3.2268 0.8299 -2.6633 2.4499 -0.7165 4.6768 4.4499 3.603 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 12 12 13 17 18 18 18 20 21 21 22 24 25 19 28 22 28 13 17 20 24 19 22 23 26 23 25 27 26 27 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 516 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 00000371E07BB0000400000000000000000000000000000000003C6080000000000000B1F400001E02100000000C0EE19E2637F6F7C81400A003266364008288293127A009D8A03EEE988F6EE2C5FBDB973C2AEED01BDAE827B0D0130E24400102020240004880020404048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-18-methoxy-10-methyl-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-octaene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-18-methoxy-10-methyl-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-octaene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-18-methoxy-10-methyl-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-octaene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-18-methoxy-10-methyl-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-octaene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloranyl-18-methoxy-10-methyl-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-octaene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-chloro-18-methoxy-10-methyl-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-octaene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H24ClN5O2/c1-27-7-5-23-6-8-29-20-10-16-18(11-19(20)28-2)24-13-25-21(16)26-17-9-15(22)4-3-14(17)12-27/h3-4,9-11,13,23H,5-8,12H2,1-2H3,(H,24,25,26) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CRASGGBHGIWJRC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.1618527 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H24ClN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN1CCNCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C1)C=CC(=C4)Cl)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN1CCNCCOC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C1)C=CC(=C4)Cl)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.1618527 29 0 0 0 0 0 0 0 1 -1