70032409 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 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 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 11 12 12 13 13 14 14 14 15 15 15 15 16 16 17 17 17 19 19 19 21 21 22 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 31 31 32 32 34 35 35 36 37 37 37 38 38 33 14 19 18 20 23 63 23 30 37 34 38 12 13 18 16 20 21 12 13 23 39 40 41 42 43 17 20 44 16 24 25 26 45 46 18 47 48 22 27 49 22 28 29 50 51 52 53 54 55 56 57 58 30 31 32 59 33 60 34 35 61 33 62 36 36 64 65 38 66 67 68 69 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 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 14 2 17 20 44 1 1 19 2 27 22 49 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 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 12.889 8.4681 7.0342 7.8446 2.62 2.62 7.942 8.4025 5.5342 9.443 4.12 4.8271 4.8271 8.0342 9.3708 9.6656 7.0342 6.5342 9.443 8.4681 10.2249 10.2249 3.12 10.3264 9.076 8.4152 9.6656 11.1188 11.1188 8.9325 10.6211 12.0249 12.0249 9.155 10.8436 10.1106 7.173 7.4048 3.8827 5.2655 4.3887 4.3887 5.2655 7.7044 10.1598 9.046 7.1419 6.4516 8.842 10.1437 10.9189 10.5092 8.4836 8.8933 9.6685 8.598 7.8228 8.2325 11.1116 11.1116 11.0756 12.5606 2 11.4361 10.2486 6.601 6.8393 7.3308 6.7856 0.7921 0.6689 -1.9641 -1.9149 -1.9641 -0.2321 2.2242 4.2416 -1.0981 -1.3556 -1.0981 -0.391 -1.8052 -0.2321 -3.2861 -2.3305 -0.2321 -1.0981 0.8914 -1.133 -0.7321 0.2679 -1.0981 -3.5808 -4.2416 -2.9913 1.8664 -1.2667 0.8026 2.5465 2.1611 -0.7529 0.2887 3.5214 3.136 3.8162 2.9268 3.9423 -0.5253 0.0474 0.0474 -2.2436 -2.2436 0.2929 -2.7048 -2.3073 0.3785 -0.02 1.4925 -4.1732 -3.7635 -2.9883 -4.0589 -4.8341 -4.4244 -2.3988 -2.8086 -3.5838 -1.8867 1.4226 1.7394 -1.065 -1.9641 3.3188 4.4207 3.1661 2.4042 4.5579 3.9748 6 6 8 8 8 8 8 8 8 8 8 8 8 8 14 19 21 21 22 27 27 28 29 30 31 32 34 35 17 49 22 28 29 30 31 32 33 34 35 33 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 904 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800040000000000000000000000580000000000346080000580000000914000001E02000800000F1EE1982632CE83000600880225D258028208002127000888014EEE880F273EC5B39F87782AE7E611DAE807D5D0F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]azetidine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-3-azetidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3<I>S</I>,5<I>R</I>)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-2-oxo-5<I>H</I>-4,1-benzoxazepin-3-yl]acetyl]azetidine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]azetidine-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-7-chloranyl-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]azetidine-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-keto-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]azetidine-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H31ClN2O7/c1-28(2,3)15-31-20-8-7-17(29)11-19(20)24(18-5-4-6-21-25(18)37-10-9-36-21)38-22(26(31)33)12-23(32)30-13-16(14-30)27(34)35/h4-8,11,16,22,24H,9-10,12-15H2,1-3H3,(H,34,35)/t22-,24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZOGFDIFTRCVGTC-UPVQGACJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.1819790 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H31ClN2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 543.0 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)N3CC(C3)C(=O)O)C4=C5C(=CC=C4)OCCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@@H](O[C@H](C1=O)CC(=O)N3CC(C3)C(=O)O)C4=C5C(=CC=C4)OCCO5 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 2021.05.07 542.1819790 38 2 2 0 0 0 0 0 1 -1