4691858 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 8 8 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 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 2 3 3 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 14 14 15 15 16 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 24 25 25 26 27 28 29 29 30 30 31 11 12 27 31 13 20 21 12 21 13 46 7 8 9 32 10 11 12 13 18 19 14 17 15 16 22 16 33 34 23 35 24 36 25 37 27 38 39 40 26 41 26 42 28 43 28 44 45 29 47 30 48 31 49 50 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 6 7 8 9 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 2.918 5.6332 5.5681 3.768 6.4203 4.6501 3.7841 4.6501 5.5161 3.8001 2.918 3.7841 5.5601 2.9021 2.008 2 4.752 6.3821 5.5161 6.4361 4.666 2.8937 4.7688 7.2482 6.3821 3.8334 6.4399 7.2482 7.2512 6.9458 5.9458 5.187 1.4747 1.4619 5.2829 6.3821 4.9792 6.6459 7.047 4.6636 2.3556 5.3093 7.7851 6.3821 3.8357 6.9608 7.7851 7.8401 7.3122 5.5834 0.0554 3.6914 1.6039 1.5969 0.0523 -0.9446 -1.4446 0.0554 -1.4446 -2.4861 -0.9446 0.5554 0.5623 -3.0138 -1.4514 -2.493 -3.0067 -0.9446 -2.4446 2.1005 2.1247 -4.0988 -4.0916 -1.4446 -2.9446 -4.6413 3.1005 -2.4446 3.6852 4.6374 4.6413 -0.6346 -1.1352 -2.8009 -2.6864 -0.3246 -2.7546 1.5171 2.2058 2.7447 -4.4067 -4.3953 -1.1346 -3.5646 -5.2613 0.3561 -2.7546 3.4913 5.1376 5.1443 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 6 7 7 8 8 9 9 10 10 11 14 14 15 17 18 19 22 23 24 25 27 29 30 27 31 13 21 12 21 9 10 11 12 13 18 19 14 17 15 16 22 16 23 24 25 26 26 28 28 29 30 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 756 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000000000000000000000000000001200000003060C1020000000000C1D400001E00100000000D04E198063106C3400440A802AA73E400820801A42000098801AE0CD80E263284BD3B8F3928E4C01198A98798D1F20EA0000300001800004000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15-(2-furylmethyl)-18-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15-(2-furanylmethyl)-18-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15-(furan-2-ylmethyl)-18-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.0<SUP>2,7</SUP>.0<SUP>12,17</SUP>]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15-(furan-2-ylmethyl)-18-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15-(furan-2-ylmethyl)-18-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [15-(2-furfuryl)-18-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-ylidene]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H19N3O2/c27-25-24-22(18-8-2-1-3-9-18)23-20-11-5-4-7-17(20)12-13-21(23)31-26(24)28-16-29(25)15-19-10-6-14-30-19/h1-14,16,22,27H,15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YIGBSQVLQFJCDF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.147726857 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H19N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=C2C(=N)N(C=N5)CC6=CC=CO6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2C3=C(C=CC4=CC=CC=C43)OC5=C2C(=N)N(C=N5)CC6=CC=CO6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.147726857 31 1 0 1 0 0 0 0 1 -1