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17 2 18 26 49 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 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 2 6.3374 8.3213 6.4641 14.1708 12.9011 5.5963 5.8374 9.591 6.7384 6.9609 7.4235 6.9517 5.9734 7.9358 4.9365 5.3374 4.7139 11.5408 8.616 11.246 10.8606 10.2711 9.8857 4.1839 4.9036 3.7234 12.5157 3.1862 2.9544 5.4669 3.9063 13.1959 5.033 3.4725 4.0358 7.0274 5.1624 7.3363 7.1657 7.9353 7.8254 6.778 7.5253 5.3537 5.928 8.4567 7.695 5.7897 11.9625 11.277 11.8612 11.3814 10.6198 9.7503 10.512 9.8548 9.2705 4.3288 13.0365 12.2749 3.5925 2.7334 3.5571 2.8542 3.7668 14.5925 7.5397 7.3766 6.5151 5.721 4.8934 4.6038 -1.3653 -0.5017 -2.7496 1.1508 -1.4145 -2.5926 2.9527 -2.6923 -1.5715 -2.2584 -1.2835 -2.9787 -3.8537 -3.677 -1.061 -2.2584 -0.5017 -1.2835 -1.1265 -1.794 -2.082 -0.3934 -2.3046 -0.6159 -2.9786 0.3993 -0.9612 -0.904 -2.6793 -1.6638 1.2255 0.474 -1.637 2.1265 1.375 2.2012 1.977 3.8537 -2.0943 -0.6983 -3.3287 -2.5066 -4.4489 -4.089 -3.6968 -4.2954 -0.7246 -0.4897 0.218 -1.581 -2.7013 -2.1591 -0.057 0.1779 -2.641 -2.8759 0.0033 -0.5389 -3.5814 -0.5676 -0.3326 -0.3552 -3.1027 -0.0382 1.4213 2.7598 -1.869 1.6278 2.4893 2.3263 4.1227 4.4123 3.5847 3 6 8 8 6 8 8 8 8 8 8 8 8 8 8 10 11 16 16 17 18 25 26 26 27 29 31 32 34 35 12 15 18 25 49 27 29 31 32 30 30 34 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 823 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000400000000000000000000000001600000003C6080000580000000B14000001E02000800000D3EE1982632CE83000600880225D258008208002127000888010EEE880F2736C5B39B87702A67E611DAE807DCD9F38E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-4-piperidyl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]-1-oxoethyl]-4-piperidinyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(4<I>R</I>,6<I>S</I>)-8-chloro-6-(2,3-dimethoxyphenyl)-1,2,3,3<I>a</I>,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(4R,6S)-8-chloranyl-6-(2,3-dimethoxyphenyl)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]ethanoyl]piperidin-4-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-1,2,3,3a,4,6-hexahydropyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl]-4-piperidyl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H35ClN2O6/c1-36-24-7-3-5-20(29(24)37-2)28-21-16-19(30)8-9-22(21)32-12-4-6-23(32)25(38-28)17-26(33)31-13-10-18(11-14-31)15-27(34)35/h3,5,7-9,16,18,23,25,28H,4,6,10-15,17H2,1-2H3,(H,34,35)/t23?,25-,28-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LHUJVEDCTRWBMH-FLYGPZDNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.2183645 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H35ClN2O6 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 COC1=CC=CC(=C1OC)C2C3=C(C=CC(=C3)Cl)N4CCCC4C(O2)CC(=O)N5CCC(CC5)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1OC)[C@@H]2C3=C(C=CC(=C3)Cl)N4CCCC4[C@H](O2)CC(=O)N5CCC(CC5)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.2183645 38 3 2 1 0 0 0 0 1 -1