56841653 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 75 76 77 78 79 80 81 82 83 17 9 8 8 8 8 8 7 7 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 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 1 1 1 1 1 1 1 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 25 25 25 26 26 27 27 27 28 28 28 30 30 31 31 31 32 32 33 33 34 34 35 35 36 37 37 38 38 39 39 40 40 83 41 16 18 24 23 29 81 82 15 17 48 16 19 20 23 25 62 29 32 73 13 14 15 42 14 43 44 45 46 16 47 18 49 50 21 51 22 23 52 53 54 55 56 57 58 59 60 61 26 30 27 29 63 28 33 34 64 65 31 66 67 35 68 32 69 70 71 72 36 74 37 38 36 75 76 39 77 40 78 41 79 41 80 1 1 2 1 1 2 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 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 15 8 12 16 47 1 1 18 4 17 21 51 1 1 19 9 23 22 52 2 1 25 10 29 27 63 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 5.0544 11.1089 3.3147 2.4486 6.7788 7.6448 5.5544 2.4486 4.1807 5.9127 5.9127 1.5826 1.0826 0.5826 2.4486 3.3147 1.5826 1.5826 5.0467 4.1807 0.7166 5.0467 5.9127 2.4486 6.7788 3.3147 7.6448 4.1807 6.7788 1.5386 5.0467 5.9127 3.3307 8.5108 1.5306 2.4327 9.3768 8.5108 10.2429 9.3768 10.2429 1.4221 1.5576 0.6077 0 0.4749 2.4486 2.9856 1.3706 0.972 1.5826 4.5098 3.5607 4.1807 4.8007 0.4066 0.1796 1.0266 5.6667 5.0467 4.4267 5.3758 6.7788 8.0433 7.2463 4.5792 3.7822 1.0053 4.6482 5.4452 6.1248 6.5233 5.3758 3.8712 0.9925 2.4351 9.3768 7.9739 10.7798 9.3768 6.0914 5.0175 6.0544 0 6.2016 10.7016 6.2016 9.7017 6.2016 13.3316 8.2017 9.2017 8.2017 6.2016 9.7017 10.5677 9.7017 9.2017 9.7017 7.7016 6.7016 9.7017 8.2017 6.2016 10.7016 9.2017 5.2016 7.7016 4.7016 8.2017 5.2016 6.7016 4.6948 4.7016 5.2016 3.6601 7.7016 3.6532 3.1324 8.2017 6.7016 7.7016 6.2016 6.7016 9.1028 10.9662 10.9662 9.9137 9.0911 10.0516 7.8916 8.2843 7.594 6.0816 10.0116 8.2017 7.5816 8.2017 6.7386 5.8916 5.6647 10.7016 11.3216 10.7016 7.8916 8.3216 8.6766 8.6766 5.6766 5.6766 5.011 4.2267 4.2267 4.619 5.3093 6.5117 3.3564 3.3453 2.5124 8.8216 6.3916 8.0116 5.5816 13.6416 13.6416 0 6 6 6 8 8 6 8 8 8 8 8 8 8 8 8 8 15 18 19 24 24 25 26 30 33 34 34 35 37 38 39 40 47 21 22 26 30 27 33 35 36 37 38 36 39 40 41 41 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 832 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371F07BB900040000000000000000001800000000000000306000000000000000014000001F00100800000D3CE1980E320683C004008802215210000208002020000888818E08880E663284B13B973820A4D61198A80798D8A28E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;hydrate;hydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;hydrate;hydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>R</I>,6<I>S</I>,9<I>R</I>,12<I>R</I>)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;hydrate;hydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;hydrate;hydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,6S,9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;hydrate;hydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3R,6S,9R,12R)-6-cyclopropyl-12-(4-fluorobenzyl)-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;hydrate;hydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H39FN4O4.ClH.H2O/c1-19-18-33-27(23-12-13-23)30(38)35(3)20(2)28(36)34-25(17-21-10-14-24(31)15-11-21)29(37)32-16-6-8-22-7-4-5-9-26(22)39-19;;/h4-5,7,9-11,14-15,19-20,23,25,27,33H,6,8,12-13,16-18H2,1-3H3,(H,32,37)(H,34,36);1H;1H2/t19-,20-,25-,27+;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZWIXEQBDJMFCMN-DHHNQDMHSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 592.2827763 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H42ClFN4O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 593.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CNC(C(=O)N(C(C(=O)NC(C(=O)NCCCC2=CC=CC=C2O1)CC3=CC=C(C=C3)F)C)C)C4CC4.O.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1CN[C@H](C(=O)N([C@@H](C(=O)N[C@@H](C(=O)NCCCC2=CC=CC=C2O1)CC3=CC=C(C=C3)F)C)C)C4CC4.O.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 592.2827763 41 4 4 0 0 0 0 0 3 -1