10198481 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 8 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 13 14 4 6 10 11 12 30 5 8 7 9 7 13 15 11 18 19 12 20 21 14 22 23 24 25 26 27 16 28 29 17 31 17 32 33 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 2.8427 3.0749 3.8839 3.3839 4.3839 3.8839 4.6929 2.7775 4.9902 2.1169 2.9996 4.7681 3.791 2 5.5492 4.6946 5.55 2.2203 2.3882 5.3796 5.5475 1.9746 1.498 2.863 2.3796 5.3881 4.9047 1.4049 1.7268 3.8839 6.0908 4.7252 6.0921 -2.8816 -0.8254 2.2763 0.1257 0.1257 -1.4131 -0.8254 0.8966 0.8966 -1.2343 1.8519 1.8519 -2.4506 -2.2694 -1.3563 -2.8963 -2.3639 1.1684 0.4141 0.4141 1.1684 -0.6308 -1.2712 2.4567 1.8539 1.8539 2.4567 -2.0954 -2.8259 2.8963 -1.0546 -3.5155 -2.6647 8 8 8 8 8 8 8 8 8 8 2 2 4 5 6 6 7 13 15 16 4 6 5 7 7 13 15 16 17 17 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 296 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07320000000000000000000000000000001600000003C4000000580000058B1F000001E00100000000C0CE19E0630C6F3CC1400A0032462440482882021602008D8A03F4C980E26E2C4F19B873828E4D011D8E80790D0F30E80000100000210000000020000042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9(17),10,12-tetraene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9(17),10,12-tetraene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 14-oxa-1,5-diazatetracyclo[7.7.1.0<SUP>2,8</SUP>.0<SUP>13,17</SUP>]heptadeca-2(8),9(17),10,12-tetraene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9(17),10,12-tetraene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9(17),10,12-tetraene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 14-oxa-1,5-diazatetracyclo[7.7.1.02,8.013,17]heptadeca-2(8),9(17),10,12-tetraene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16N2O/c1-2-11-10-4-6-15-7-5-12(10)16-8-9-17-13(3-1)14(11)16/h1-3,15H,4-9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KMVAXNRPZRSLSY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.126263138 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H16N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CNCCC2=C1C3=C4N2CCOC4=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CNCCC2=C1C3=C4N2CCOC4=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 228.126263138 17 0 0 0 0 0 0 0 1 -1