11474847 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 17 8 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 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 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 4 12 5 6 14 18 7 10 29 9 11 30 8 12 31 9 13 32 33 34 11 35 36 37 38 15 16 17 39 40 41 18 42 19 43 20 44 22 21 45 21 46 23 24 25 47 48 49 26 50 27 51 28 52 28 53 1 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 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 5 3 7 10 29 1 1 6 3 11 9 30 2 1 7 5 12 8 31 2 1 8 7 13 9 32 2 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 9.6388 5.8347 7.331 6.1767 7.8088 8.0676 6.5878 5.7588 6.0344 9.2078 9.4666 6.6227 4.8191 6.831 7.4518 4.6454 4.053 7.1761 3.7057 3.1133 2.9397 7.7918 2 8.782 7.4172 9.3977 8.0328 9.0231 7.5888 8.2876 5.8444 5.6832 6.0294 5.4201 9.0128 9.8017 10.0606 9.6615 7.368 6.521 6.2941 8.0344 5.1204 4.1607 3.5981 2.6384 1.788 1.4174 2.212 9.0143 6.8032 10.0117 7.8006 -4.6761 -0.6192 3.81 -1.5589 1.8615 2.8274 0.9958 1.555 2.5163 1.3527 2.3186 -0.0036 1.213 4.6761 -0.5628 0.2282 1.8558 -1.524 -0.1138 1.5138 0.529 -2.312 0.1869 -2.1728 -3.2392 -2.9609 -4.0272 -3.888 1.0405 3.6485 0.5837 0.9396 3.1363 2.6001 0.7641 1.1749 2.1408 2.9072 4.9861 5.213 4.3661 -0.3507 -0.1703 2.4664 -0.7244 1.9123 0.7696 -0.0251 -0.3957 -1.598 -3.3255 -2.8746 -4.6021 8 8 8 5 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 4 5 6 7 8 12 13 13 15 16 17 19 20 22 22 24 25 26 27 4 12 18 29 30 31 13 15 16 17 18 19 20 21 21 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 529 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B2000040000000000000000000000000162C000003C608000060000000001D000001E02040000000D2EC19E24328493100000A903A47242008200002427002898213E6EDA0826BA81939384318066801888C94798D9E39EC4000000000000008800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octan-2-yl]isoxazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]isoxazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)-5-[(1<I>R</I>,2<I>S</I>,3<I>S</I>,5<I>S</I>)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]-1,2-oxazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(4-chlorophenyl)-5-[(1R,2S,3S,5S)-8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octan-2-yl]isoxazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H25ClN2O/c1-15-3-5-16(6-4-15)20-13-19-11-12-22(27(19)2)24(20)23-14-21(26-28-23)17-7-9-18(25)10-8-17/h3-10,14,19-20,22,24H,11-13H2,1-2H3/t19-,20+,22+,24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MUVQRHMVRFZUGP-IKJKNFHUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.1655411 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H25ClN2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2CC3CCC(C2C4=CC(=NO4)C5=CC=C(C=C5)Cl)N3C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)[C@H]2C[C@@H]3CC[C@H]([C@H]2C4=CC(=NO4)C5=CC=C(C=C5)Cl)N3C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 29.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.1655411 28 4 4 0 0 0 0 0 1 -1