58382085 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 8 7 7 7 7 7 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 11 12 12 13 14 14 15 16 16 17 17 18 19 20 21 21 21 20 7 8 11 10 15 25 9 11 10 13 18 19 9 13 10 14 12 22 16 17 23 15 24 26 18 27 19 28 20 29 21 30 31 32 2 1 1 1 1 1 1 1 2 1 2 2 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 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 8.9809 4.3958 2.5836 5.5938 4.3958 8.9344 5.2619 3.5298 5.9989 3.5298 4.6051 6.9774 5.2619 2.5836 2 7.6452 7.2881 8.6238 8.2666 9.2916 10.2701 4.191 5.7988 2.391 2.391 1.38 7.4526 6.874 8.4592 10.398 10.8768 10.1422 -2.2939 -0.1001 1.7046 -1.175 1.8999 0.3514 0.3999 0.3999 -0.2672 1.3999 -1.072 -0.061 1.3999 0.0951 0.8999 -0.8053 0.8895 -0.5991 1.0957 -1.3434 -1.1372 -1.5334 1.7099 -0.4942 2.2939 0.8999 -1.3946 1.351 1.685 -1.7438 -1.0093 -0.5305 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 12 12 14 16 17 7 8 11 10 15 9 11 10 13 18 19 9 13 10 14 16 17 15 18 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 417 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 1 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 00000371C073A000000000000000000000000000000162C000002C580000000000005801FE00001E00100000000C0CC19F043FF0BFCD9800A803B677640082802DB712A009D9A1B874D88868F2C0DDF1942508689002C8C9A71889809E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)-2-pyridyl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)-2-pyridinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(1,5,7,11-tetrazatricyclo[7.3.0.0<SUP>2,6</SUP>]dodeca-2(6),3,7,9,11-pentaen-10-yl)pyridin-2-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)pyridin-2-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)pyridin-2-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)-2-pyridyl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H11N5O/c1-9(21)11-6-10(2-4-16-11)14-13-7-18-15-12(3-5-17-15)20(13)8-19-14/h2-8,17H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MXCWLXZDTUCASD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.09635999 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H11N5O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=NC=CC(=C1)C2=C3C=NC4=C(N3C=N2)C=CN4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=NC=CC(=C1)C2=C3C=NC4=C(N3C=N2)C=CN4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 75.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.09635999 21 0 0 0 0 0 0 0 1 -1