16682209 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 8 7 7 7 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 2 2 2 3 3 4 4 5 5 5 5 6 6 7 7 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 3 9 7 8 10 6 11 8 12 6 7 9 23 8 24 25 26 27 28 12 13 14 29 30 15 16 31 18 19 17 32 17 33 34 20 35 21 36 22 37 22 38 39 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 5 6 7 9 23 3 1 6 3 5 8 24 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 7.4289 4.5104 7.1225 5.0098 5.8194 6.1284 4.8194 5.3194 6.6252 3.7077 7.7117 4.0157 2.6981 8.706 3.3355 2 2.3208 9.2952 9.1112 10.2896 10.1055 10.6947 5.6286 6.3208 4.8842 4.213 7.0407 6.2112 7.1549 7.8836 2.5128 3.5344 1.3939 1.9082 9.044 8.7459 10.6549 10.3567 11.3112 1.3378 0.3895 0.3921 -1.1429 1.3405 0.3895 1.3405 -0.1983 1.9228 -0.1969 -0.4159 -1.1421 0.0331 -0.3097 -1.9228 -0.7317 -1.7162 -1.1177 0.6046 -1.0114 0.7108 -0.0972 1.9304 -0.1999 1.9571 1.4694 2.3829 2.3843 -0.6887 -1.0116 0.6248 -2.51 -0.6009 -2.1789 -1.6845 1.1055 -1.5124 1.2776 -0.0313 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 4 5 6 10 10 12 13 14 14 15 16 18 19 20 21 8 10 8 12 7 3 12 13 15 16 18 19 17 17 20 21 22 22 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 411 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B2000000000000000000000000000000162C58000306000000000162C5801F400001E00040000000D28E19F0631D0B71C1000A0032662640082802D2112A029D8203874988868A2C0D9919420086E8002C8C8273080000E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-benzyl-12-oxa-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-(phenylmethyl)-12-oxa-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-benzyl-12-oxa-1,8,11-triazatetracyclo[7.6.0.0<SUP>2,7</SUP>.0<SUP>10,14</SUP>]pentadeca-2,4,6,8-tetraene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-benzyl-12-oxa-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-(phenylmethyl)-12-oxa-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-benzyl-12-oxa-1,8,11-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6,8-tetraene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17N3O/c1-2-6-13(7-3-1)10-21-17-14(12-22-21)11-20-16-9-5-4-8-15(16)19-18(17)20/h1-9,14,17H,10-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MZFSLSJXCHIAFQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.137162174 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2CON(C2C3=NC4=CC=CC=C4N31)CC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2CON(C2C3=NC4=CC=CC=C4N31)CC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 30.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 291.137162174 22 2 0 2 0 0 0 0 1 -1