22588034 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 9 9 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 20 20 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 16 9 10 13 11 12 15 14 16 52 19 23 21 24 11 37 38 12 39 40 41 42 43 44 14 45 46 47 48 49 50 51 17 18 20 19 53 21 22 54 22 55 24 25 26 27 28 29 30 31 56 32 57 33 58 34 59 35 60 35 61 36 62 36 63 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 15.9166 15.9166 8.0602 4.5923 2.8641 7.1884 11.5865 11.5865 3.7243 4.5961 2.8602 3.732 5.4564 6.3243 2 8.0564 8.9204 9.8265 10.7205 8.9204 10.7205 9.8265 12.4525 12.4525 13.3185 13.3185 13.3185 14.1846 13.3185 14.1846 14.1846 15.0506 14.1846 15.0506 15.0506 15.0506 4.121 3.324 4.8104 5.2063 2.6459 2.2501 3.3353 4.1324 5.8531 5.056 5.9276 6.7247 1.6879 1.4643 2.3121 7.186 9.8337 8.3847 9.8337 12.7816 14.1846 12.7816 14.1846 14.1846 15.5875 14.1846 15.5875 -2.4762 2.5238 -2.0004 -1.0138 -2.0204 -0.5037 -0.9762 1.0238 -0.5171 -2.0137 -1.0204 -2.5171 -0.5104 -1.0071 -2.5238 -1.0004 -0.4971 -1.0109 -0.4762 0.5446 0.5238 1.0584 -0.4762 0.5238 -0.9762 1.0238 -1.9762 -0.4762 2.0238 0.5238 -2.4762 -0.9762 2.5238 1.0238 -1.9762 2.0238 -0.0406 -0.0437 -2.5955 -1.9037 -0.4386 -1.1304 -2.9936 -2.9905 -0.0339 -0.037 -1.4836 -1.4805 -1.988 -2.8358 -3.0595 0.1163 -1.6309 0.8566 1.6784 -2.2862 0.1438 2.3338 -0.0962 -3.0962 -0.6662 3.1438 0.7138 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 17 17 18 19 20 21 23 25 25 26 26 27 28 29 30 31 32 33 34 19 23 21 24 18 20 19 21 22 22 24 27 28 29 30 31 32 33 34 35 35 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 704 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA1800000000000000000000000000000000000003C78C1020000000000B1F400001F00100000000C08C19E0C32C0B3C81000A803257254008280242512200898A13874D80860F2C09591942108609600C8C9871C89C09E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(4-fluorophenyl)-N-[2-(4-methyl-1-piperazinyl)ethyl]-6-quinoxalinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(4-fluorophenyl)-<I>N</I>-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoxaline-6-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(4-fluorophenyl)-N-[2-(4-methylpiperazino)ethyl]quinoxaline-6-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H27F2N5O/c1-34-14-16-35(17-15-34)13-12-31-28(36)21-6-11-24-25(18-21)33-27(20-4-9-23(30)10-5-20)26(32-24)19-2-7-22(29)8-3-19/h2-11,18H,12-17H2,1H3,(H,31,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KOMRTHWJNSSNLB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 487.21836683 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H27F2N5O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 487.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)CCNC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=C(C=C4)F)C5=CC=C(C=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)CCNC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=C(C=C4)F)C5=CC=C(C=C5)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 487.21836683 36 0 0 0 0 0 0 0 1 -1