70698655 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 35 8 8 8 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 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 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 22 23 23 23 24 25 26 26 27 27 29 29 30 30 32 32 32 33 33 33 34 34 34 31 24 32 25 33 28 34 8 9 16 10 11 12 16 10 12 11 13 15 18 19 14 35 17 22 20 21 36 18 23 37 26 27 25 38 24 39 40 41 42 43 44 45 28 28 29 46 30 47 31 48 31 49 50 51 52 53 54 55 56 57 58 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 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 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 2 6.7894 9.7894 8.7895 5.9234 7.6554 4.3936 5.9234 6.7894 6.7894 7.6554 4.9772 6.7734 7.6714 7.2895 4.9772 8.5735 8.5654 4.2329 8.2894 6.7894 7.6675 9.4414 7.2895 8.7894 3.2823 4.4391 8.2895 2.538 3.6948 2.7443 7.2895 10.2894 9.7894 6.2329 4.7846 9.0988 8.5994 6.1694 8.2875 7.6651 7.0475 9.7493 9.9795 9.1335 3.1545 5.0284 1.9487 3.8226 6.7525 7.5995 7.8264 10.8263 10.5994 9.7525 9.7894 10.4094 9.7894 -2.5957 -3.5837 -1.8516 -3.5836 1.3804 0.3804 0.8804 0.3804 1.8804 -0.1196 1.3804 0.0757 2.9219 3.4497 -0.9855 1.6852 2.9289 1.8873 -0.5922 -0.9856 -1.8516 4.4497 3.4255 -2.7176 -1.8516 -0.2815 -1.5707 -2.7176 -0.9493 -2.2385 -1.9279 -4.4497 -0.9856 -3.5837 3.2257 2.2745 1.5711 -0.4487 -1.8516 4.4521 5.0697 4.4473 2.8874 3.7335 3.9637 0.3252 -1.7633 -0.7567 -2.8452 -4.7597 -4.9866 -4.1397 -1.2956 -0.4487 -0.6756 -4.2037 -3.5837 -2.9637 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 7 7 8 8 9 9 11 13 14 15 15 17 19 19 20 21 24 25 26 27 29 30 8 9 16 10 11 12 16 10 12 11 13 18 14 17 20 21 18 26 27 25 24 28 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 664 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000010000000000000000000000001600000003C60C1000000000058B1F400001E0040000001AC0C819E0637D6B70C1C00A0032463640082882D3132A409D8203EFCB88D6FE2C4F9DB94342A6DC017CAEA37B0F0FF0EAA000148001040205400029000208040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]quinoxaline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]quinoxaline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]quinoxaline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]quinoxaline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]quinoxaline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(4-bromophenyl)-7,8-dimethyl-4-(3,4,5-trimethoxyphenyl)imidazo[1,5-a]quinoxaline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H24BrN3O3/c1-15-10-20-21(11-16(15)2)31-14-29-24(17-6-8-19(28)9-7-17)26(31)25(30-20)18-12-22(32-3)27(34-5)23(13-18)33-4/h6-14H,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NLDKUALNSPNTMN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 517.10010 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H24BrN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1C)N3C=NC(=C3C(=N2)C4=CC(=C(C(=C4)OC)OC)OC)C5=CC=C(C=C5)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1C)N3C=NC(=C3C(=N2)C4=CC(=C(C(=C4)OC)OC)OC)C5=CC=C(C=C5)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 517.10010 34 0 0 0 0 0 0 0 1 -1