44202707 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 8 7 7 7 7 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 2 2 2 3 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 6 11 6 8 9 4 7 10 14 24 7 12 13 10 25 26 11 27 28 29 30 31 32 15 16 14 17 18 19 33 20 34 21 35 22 36 23 37 23 38 22 39 40 24 1 1 1 1 1 1 1 1 2 3 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 6 1 2 7 12 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 4.2676 5.2139 6.9459 7.6829 2 5.2139 6.0799 6.0799 4.2676 6.9459 3.684 4.5712 6.2891 7.2778 4.9131 3.5863 5.6683 7.7143 4.2703 2.9435 6.083 7.1129 3.2856 2.6428 6.4784 5.6814 4.5187 3.7303 7.5565 7.158 3.2232 3.2232 5.5237 3.3742 5.0525 8.3317 4.4824 2.3329 5.7171 7.3677 0.8604 2.1651 1.1651 0.4981 -2.6651 1.1651 0.6651 2.6651 2.4699 2.1651 1.6651 0.399 -0.3067 -0.4097 -0.5406 0.5727 -1.1354 -1.3487 -1.3066 -0.1934 -2.0842 -2.1916 -1.133 -1.8991 3.1401 3.1401 3.0368 2.7791 2.0575 2.7478 2.0799 1.2504 -0.6483 1.1553 -1.064 -1.4058 -1.8892 -0.0857 -2.5847 -2.7568 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 4 6 7 12 12 13 13 14 15 16 17 18 19 20 21 4 7 14 12 13 15 16 14 17 18 19 20 21 22 23 23 22 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 537 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA000000000000000000000000000000162C000003C608000000000005801F400001E00080000000C0CE19E0630C0F3080400B20724624404B2040021820018D820386C980AE6A2C0F1D99FB40864C801D8E80FB0C0F00E40000000000200008000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-oxa-6,9,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraen-2-yl)benzonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-oxa-6,9,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraen-2-yl)benzonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-oxa-6,9,10-triazatetracyclo[7.7.0.0<SUP>2,6</SUP>.0<SUP>11,16</SUP>]hexadeca-1(16),10,12,14-tetraen-2-yl)benzonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-oxa-6,9,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraen-2-yl)benzonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-oxa-6,9,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraen-2-yl)benzenecarbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-oxa-6,9,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),10,12,14-tetraen-2-yl)benzonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H16N4O/c20-13-14-5-7-15(8-6-14)19-18-16-3-1-2-4-17(16)21-23(18)10-9-22(19)11-12-24-19/h1-8H,9-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TUTKDGOJBIHQJD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.13241115 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H16N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2C(=C3C=CC=CC3=N2)C4(N1CCO4)C5=CC=C(C=C5)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN2C(=C3C=CC=CC3=N2)C4(N1CCO4)C5=CC=C(C=C5)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.13241115 24 1 0 1 0 0 0 0 1 -1