70029522 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 17 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 15 16 16 16 17 17 18 18 18 21 21 21 22 22 23 24 24 24 25 25 25 26 26 26 28 28 29 29 30 30 31 31 32 34 34 35 36 36 37 38 38 38 39 39 39 33 16 21 19 20 27 66 27 32 38 35 39 11 13 19 17 20 22 12 27 40 14 41 42 14 43 44 45 46 17 24 25 26 18 20 47 48 49 19 50 51 23 28 52 23 29 30 53 54 55 56 57 58 59 60 61 32 34 31 62 33 63 33 64 35 36 65 37 37 67 68 69 70 71 72 73 74 1 1 1 2 2 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 11 9 12 27 40 1 1 16 2 18 20 47 3 1 21 2 23 28 52 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 10.8936 6.4727 5.0388 5.8492 2.5909 4.2382 9.3588 9.8038 3.5388 7.4476 2.9511 2 2.9511 2 7.3754 6.0388 7.6702 5.0388 4.5388 6.4727 7.4476 8.2295 8.2295 7.0807 8.3311 6.4198 3.2601 7.6702 9.1234 9.1234 10.0295 8.6258 10.0295 6.9371 8.8483 7.1596 8.1152 10.3144 10.0264 3.5634 1.8711 1.3834 2.6989 3.488 1.3834 1.8711 5.709 8.1644 7.0506 4.4562 5.1465 7.0092 6.4882 6.8979 7.6731 8.1484 8.9235 8.5138 6.6026 5.8274 6.2371 9.1163 9.1163 10.5652 6.3447 2.7825 6.7052 8.2532 10.4971 10.9068 10.1316 10.6308 10.1643 9.4219 0.71 0.5869 1.4179 -1.9969 3.0551 2.5199 1.3989 3.3487 0.5519 -1.4376 1.3609 1.0519 -0.2571 0.0519 -3.3681 -0.3141 -2.4125 -0.3141 0.5519 -1.2151 0.8094 -0.8141 0.1859 -4.3237 -3.6628 -3.0734 2.312 1.7843 -1.3488 0.7206 -0.8349 2.0791 0.2067 2.4645 3.054 3.4394 3.7342 1.6936 4.3237 1.4579 1.6584 0.9871 -0.8235 -0.5671 0.1167 -0.5545 0.2109 -2.7869 -2.3893 -0.5262 -0.9247 1.2478 -4.1409 -4.9161 -4.5064 -4.2553 -3.8455 -3.0703 -2.4809 -2.8906 -3.6658 -1.9687 1.3405 -1.147 2.2817 3.6448 3.8611 4.3386 1.1012 1.8764 2.2861 4.1857 4.9281 4.4616 5 3 3 8 8 8 8 8 8 8 8 8 8 8 8 11 16 21 22 22 23 28 28 29 30 31 32 34 35 36 27 18 28 23 29 30 32 34 31 33 33 35 36 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 895 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3800040000000000000000000000000160000000306000000580000000014000001E02000800000E3EE1982632CE83000600880225D25802820800212700088801CEEE880F2736C5B3BF87702A67E611DAE807DDD1F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-2-pyrrolidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5<I>H</I>-4,1-benzoxazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]pyrrolidine-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-1-[2-[7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]pyrrolidine-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]proline InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H35ClN2O7/c1-29(2,3)16-32-20-12-11-17(30)14-19(20)25(18-8-6-10-22(37-4)26(18)38-5)39-23(27(32)34)15-24(33)31-13-7-9-21(31)28(35)36/h6,8,10-12,14,21,23,25H,7,9,13,15-16H2,1-5H3,(H,35,36)/t21-,23?,25?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QFQSTENEHOTLMM-QDBMRNDTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 558.2132792 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H35ClN2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 559.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCCC3C(=O)O)C4=C(C(=CC=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC[C@H]3C(=O)O)C4=C(C(=CC=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 558.2132792 39 3 1 2 0 0 0 0 1 -1