9800708 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 22 22 23 23 24 24 25 25 26 26 27 28 28 28 21 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 26 48 27 49 27 50 28 51 52 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 2 1 1 1 2 1 2 1 1 1 1 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 2 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 8.782 7.4172 9.3977 8.0328 9.0231 9.6388 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 9.0143 6.8032 10.0117 7.8006 9.1502 10.0205 10.1273 0.1869 -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 -2.1728 -3.2392 -2.9609 -4.0272 -3.888 -4.6761 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 -1.598 -3.3255 -2.8746 -4.6021 -5.0578 -5.1646 -4.2944 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 23 24 25 26 4 12 18 29 30 31 13 15 16 17 18 19 20 21 21 23 24 25 26 27 27 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 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(p-tolyl)isoxazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)isoxazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(1<I>R</I>,2<I>S</I>,3<I>S</I>,5<I>S</I>)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(4-methylphenyl)-1,2-oxazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-3-(p-tolyl)isoxazole InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H25ClN2O/c1-15-3-5-17(6-4-15)21-14-23(28-26-21)24-20(16-7-9-18(25)10-8-16)13-19-11-12-22(24)27(19)2/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 AUXUFNHAVGIVDC-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)C2=NOC(=C2)C3C4CCC(N4C)CC3C5=CC=C(C=C5)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=NOC(=C2)[C@@H]3[C@H]4CC[C@H](N4C)C[C@@H]3C5=CC=C(C=C5)Cl 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