11624499 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 35 9 9 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 14 15 16 16 17 17 18 19 19 21 20 18 18 9 11 15 7 10 13 14 15 21 13 21 10 14 22 23 12 16 13 17 18 24 19 25 20 26 27 20 28 29 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 2 1 1 1 1 1 2 1 2 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 2 8.1572 6.6718 5.4301 4.0291 7.0328 3.4793 2.4758 5.6526 5.0291 4.5291 3.6282 3.4056 6.6429 6.2848 4.623 2.7586 7.1573 3.7669 2.8284 2.5213 5.5877 4.8912 6.3414 5.1846 2.2031 6.5374 3.8156 2.0366 -2.4831 1.5921 2.4831 -0.3102 1.4466 -0.1632 2.2748 1.0164 0.6647 1.4466 -0.7441 -0.3102 0.6647 0.7513 -0.8179 -1.7815 -0.8836 1.6088 -2.3749 -1.9229 2.0095 1.7156 2.051 -1.4353 -2.044 -0.6082 1.6192 -2.993 2.396 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 8 8 9 11 11 12 16 17 19 9 15 7 13 14 15 21 13 21 14 12 16 17 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 401 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0738180001000000000000000000000000162C00000300000000580000000B1F000001D0048000001AC08C11F1435D0970C1000A2032663640092802F3192A41DD8203874B88868E2C0D991942008688802C8CA371080000E00002010000200000000402000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.0<SUP>2,6</SUP>.0<SUP>8,12</SUP>]heptadeca-1(13),3,5,9,11,14,16-heptaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[bis(fluoranyl)methyl]-15-bromanyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15-bromo-5-(difluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H8BrF2N5/c14-7-1-2-9-8(3-7)13-17-5-19-21(13)4-10-11(12(15)16)18-6-20(9)10/h1-3,5-6,12H,4H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AFJRYPJIKHMNGL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 350.99311 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H8BrF2N5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.14 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2=C(N=CN2C3=C(C=C(C=C3)Br)C4=NC=NN41)C(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2=C(N=CN2C3=C(C=C(C=C3)Br)C4=NC=NN41)C(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 48.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 350.99311 21 0 0 0 0 0 0 0 1 1