456199 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 9 9 9 8 8 8 8 8 7 7 7 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 7 -1 11 1 1 2 3 4 4 5 5 6 6 7 8 9 9 9 10 10 11 12 12 12 13 13 14 14 16 16 17 17 17 19 19 20 20 21 21 22 22 23 23 25 25 25 12 17 14 15 24 25 11 11 13 15 16 15 18 18 13 14 26 27 28 29 30 18 31 19 32 33 20 21 22 34 23 35 24 36 24 37 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 12 4 13 14 26 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 2.366 2 3.366 8.0622 9.7942 3.732 13.6901 13.6901 10.6603 11.6065 13.1901 8.9282 9.7942 8.9282 10.6603 11.6065 7.1962 12.1901 6.3301 6.3301 5.4641 5.4641 4.5981 4.5981 2.866 8.9282 10.1928 9.3957 8.3176 8.7162 11.7991 6.7976 7.5947 6.8671 5.4641 5.4641 4.0611 1.933 0.567 0.201 0.067 -1.933 1.567 -1.799 -0.067 -0.433 -1.7378 -0.933 -0.433 0.067 -1.433 -1.433 -0.1283 -0.433 -0.933 0.067 1.067 -0.433 1.567 0.067 1.067 1.067 0.187 0.5419 0.5419 -1.3254 -2.0156 0.461 -0.908 -0.908 1.377 -1.053 2.187 -0.243 8 8 8 8 5 8 8 8 8 8 8 8 9 9 10 10 12 16 19 19 20 21 22 23 15 16 15 18 4 18 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 468 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07339800000000000000000000000000001600000003C400000000000005801C000001F00040000000C14E19A163DB6971C5400A1023267670002882D3132A029C8001E388A8F6E2284391A9F30202EC0939AA82780E02C0E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>S</I>)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5<I>H</I>-imidazo[2,1-b][1,3]oxazine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6S)-2-nitro-6-[[4-(trifluoromethyloxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6S)-2-nitro-6-[4-(trifluoromethoxy)benzyl]oxy-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZLHZLMOSPGACSZ-NSHDSACASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.07290498 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H12F3N3O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@@H](COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 359.07290498 25 1 1 0 0 0 0 0 1 -1