71022019 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 17 8 8 8 8 8 8 8 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 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 20 20 21 21 21 22 22 23 23 24 24 26 27 27 29 30 30 31 32 32 32 33 33 33 25 13 14 15 51 19 26 32 29 33 28 55 28 11 12 19 11 15 17 18 34 35 16 22 16 20 36 19 21 37 38 39 23 40 41 42 43 44 45 26 27 28 46 47 24 48 25 49 25 50 29 30 52 31 31 53 54 56 57 58 59 60 61 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 13 2 16 20 36 3 1 14 2 19 21 37 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 9.6647 5.2439 6.532 4.313 8.13 8.575 2.31 3.81 6.2188 6.1466 6.4413 7.0006 6.2188 4.81 5.8518 7.0006 7.1022 5.191 5.2439 6.4413 3.81 7.8946 7.8946 8.8006 8.8006 7.3969 5.7083 3.31 7.6194 5.9308 6.8864 9.0855 8.7975 6.9356 5.8218 5.7804 4.4801 5.3001 5.4775 6.9195 7.6947 7.2849 5.3738 4.5986 5.0083 3.2274 3.9177 7.8874 7.8874 9.3364 6.3493 5.1158 5.4763 7.0243 2 9.2683 9.678 8.9028 9.402 8.9355 8.1931 1.3728 1.2496 -4.394 -0.9177 2.0616 4.0115 1.2147 2.0807 -0.7748 -2.7054 -1.7498 -0.1514 1.4721 0.3486 -3.6609 0.8486 -3.0001 -2.4106 -0.5523 2.4471 0.3486 -0.686 1.3833 -0.1722 0.8695 2.7418 3.1272 1.2147 3.7167 4.1022 4.3969 2.3564 4.9864 -2.1241 -1.7266 1.9105 0.8736 -3.3781 -4.1552 -3.5925 -3.1828 -2.4076 -1.8181 -2.2278 -3.003 0.1366 -0.2619 -1.306 2.0033 -0.4842 -4.9864 2.9445 4.5239 5.0014 1.7516 1.7639 2.5391 2.9489 4.8485 5.5909 5.1244 8 8 3 5 8 8 8 8 8 8 8 8 8 8 12 12 13 14 16 20 20 22 23 24 26 27 29 30 16 22 20 21 23 26 27 24 25 25 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 690 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 2 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 00000371E07A3800040000000000000000000000000000000000306000000580000000014000001E02000800000E1EE1982632CE83000600880225D258028208002127000888014EEE880F3736C5B39F87702A67E611DAE807F7D0F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3<I>R</I>)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5<I>H</I>-4,1-benzoxazepin-3-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3R)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethyl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H28ClNO7/c1-24(2,13-27)12-26-17-9-8-14(25)10-16(17)21(33-19(23(26)30)11-20(28)29)15-6-5-7-18(31-3)22(15)32-4/h5-10,19,21,27H,11-13H2,1-4H3,(H,28,29)/t19-,21?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JIGKRELXCKTDLL-YMBRHYMPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.1554299 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H28ClNO7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 477.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)O)C3=C(C(=CC=C3)OC)OC)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(CN1C2=C(C=C(C=C2)Cl)C(O[C@@H](C1=O)CC(=O)O)C3=C(C(=CC=C3)OC)OC)CO 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 2021.05.07 477.1554299 33 2 1 1 0 0 0 0 1 -1