3721644 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 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 -1 10 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 21 21 22 22 23 23 24 25 26 26 28 28 29 29 30 31 32 32 18 23 20 25 32 27 32 10 10 11 12 15 13 14 17 20 24 50 30 13 33 34 14 35 36 37 38 39 40 16 41 42 18 43 44 19 45 46 20 47 21 22 25 48 26 49 24 28 29 27 27 51 30 52 31 53 31 54 55 56 1 1 2 1 1 1 1 1 2 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 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 18 1 16 20 47 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 6.3981 8.1301 13.1973 11.8034 2 2.8718 8.9962 10.7282 6.3981 2.868 9.8622 8.9962 10.7282 9.8622 8.1301 8.1301 11.5942 7.2641 11.5942 7.2641 12.4602 10.7282 5.532 5.532 12.4602 10.7282 11.5942 4.6381 4.6381 3.732 3.732 12.7922 9.4636 10.2607 8.7841 8.3856 10.9403 11.3388 10.2607 9.4636 7.9181 7.5195 8.3422 8.7407 11.8063 12.2048 7.2641 12.9972 10.1913 6.3981 10.1913 4.6453 4.6453 3.1963 13.3818 12.6634 -2.2274 -4.2274 3.9396 4.7444 -2.6999 -1.2033 -0.7274 0.2726 -4.2274 -2.2033 -1.2274 0.2726 -0.7274 0.7726 -1.2274 -2.2274 0.7726 -2.7274 1.7726 -3.7274 2.2726 2.2726 -2.7274 -3.7274 3.2726 3.2726 3.7726 -2.1928 -4.2621 -2.7066 -3.7482 4.8474 -1.7024 -1.7024 0.8552 0.1649 -1.31 -0.6198 1.2475 1.2475 -0.6448 -1.3351 -2.81 -2.1198 0.19 0.8802 -2.1074 1.9626 1.9626 -4.8474 3.5826 -1.5728 -4.882 -4.0603 5.0392 5.4539 3 8 8 8 8 8 8 8 8 8 8 8 8 18 19 19 21 22 23 23 24 25 26 28 29 30 16 21 22 25 26 24 28 29 27 27 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 682 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000001200000003C7881000000000048B14000001E00140000000C1CE1980730CE83D044008902255253028208002122002888014FEC8A1F6632C4B19FB7382AE6D419DEE807B4D0130E2000810200005000400102040000A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-7-nitro-4<I>H</I>-1,4-benzoxazin-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-nitro-2-[2-(4-piperonylpiperazino)ethyl]-4H-1,4-benzoxazin-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24N4O6/c27-22-19(32-20-12-16(26(28)29)2-3-17(20)23-22)5-6-24-7-9-25(10-8-24)13-15-1-4-18-21(11-15)31-14-30-18/h1-4,11-12,19H,5-10,13-14H2,(H,23,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OPDDWGLLAKNNEI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.16958450 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H24N4O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CCC2C(=O)NC3=C(O2)C=C(C=C3)[N+](=O)[O-])CC4=CC5=C(C=C4)OCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CCC2C(=O)NC3=C(O2)C=C(C=C3)[N+](=O)[O-])CC4=CC5=C(C=C4)OCO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.16958450 32 1 0 1 0 0 0 0 1 -1