53301230 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 9 9 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 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 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 14 14 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 26 26 26 27 27 27 28 28 29 29 30 30 30 31 31 32 32 33 24 25 13 27 13 15 8 15 16 8 9 12 13 10 34 11 35 36 11 17 18 14 19 15 21 23 37 38 22 39 20 40 24 41 22 26 25 42 43 28 29 25 44 45 46 30 47 48 31 49 32 50 51 52 53 33 54 33 55 56 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 7 8 12 9 13 2 1 8 6 7 10 34 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 8.9025 10.2731 5.9351 6.9133 8.3026 6.6554 6.2952 5.9862 5.4895 4.9922 4.6858 7.2734 6.6043 7.9425 7.6335 6.3463 4.3106 3.6766 7.58 2.9772 8.9646 3.2963 7.0155 8.5971 9.2941 2 6.2442 6.7065 7.9936 5.575 7.3756 8.6628 8.3537 5.6395 5.074 5.9034 5.9646 5.7989 4.5084 3.4923 7.1598 9.3741 2.8828 1.8682 1.3942 2.1318 6.6259 6.7916 6.1 8.1852 5.1143 5.1602 6.0358 7.184 9.2692 8.7686 -3.2272 -1.705 -2.5413 -2.7492 1.3823 0.8471 -0.8471 0.104 -1.4293 0.1014 -0.8443 -1.055 -1.7982 -0.3119 0.6392 1.7982 0.8809 -1.0761 -2.0505 -0.3125 -0.5127 0.6725 2.5413 -2.2749 -1.5008 -0.5251 -3.4924 3.4924 2.3334 -4.2355 4.2355 3.0765 4.0276 0.88 -1.8895 -1.8909 2.2867 1.5071 1.4684 -1.668 -2.5064 -0.0472 1.1345 0.0808 -0.6568 -1.1309 -3.9809 -3.2013 3.6213 1.7437 -3.8206 -4.6962 -4.6504 4.8252 2.9476 4.4883 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 8 10 10 11 12 12 14 17 18 19 20 21 23 23 24 28 29 31 32 13 34 11 17 18 14 19 21 22 20 24 22 25 28 29 25 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 756 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A31800000000000000000000000000001800000003C60C1000000000078B15000001F00000000000E28E1980E320883000400880221D218008200002400000888010804C808203A80951186210866C60188898798DFF29FC0000200001000008000040000200001200009000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,11aS)-2,3-difluoro-9-methyl-5-oxo-6-(phenylmethyl)-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (6<I>a</I><I>R</I>,11<I>a</I><I>S</I>)-6-benzyl-2,3-difluoro-9-methyl-5-oxo-6<I>a</I>,11-dihydroindeno[1,2-c]isoquinoline-11<I>a</I>-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl (6aR,11aS)-2,3-bis(fluoranyl)-9-methyl-5-oxidanylidene-6-(phenylmethyl)-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6aR,11aS)-6-benzyl-2,3-difluoro-5-keto-9-methyl-6a,11-dihydroinden[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H23F2NO3/c1-3-33-26(32)27-14-18-11-16(2)9-10-19(18)24(27)30(15-17-7-5-4-6-8-17)25(31)20-12-22(28)23(29)13-21(20)27/h4-13,24H,3,14-15H2,1-2H3/t24-,27+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CBYZWQWUKDOWJY-SQHAQQRYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 447.16459992 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H23F2NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 447.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C12CC3=C(C1N(C(=O)C4=CC(=C(C=C24)F)F)CC5=CC=CC=C5)C=CC(=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)[C@]12CC3=C([C@H]1N(C(=O)C4=CC(=C(C=C24)F)F)CC5=CC=CC=C5)C=CC(=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 447.16459992 33 2 2 0 0 0 0 0 1 -1