10077130 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 9 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 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 2 2 3 4 4 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 20 20 21 21 21 22 22 24 25 25 26 26 26 27 27 28 28 29 30 30 30 31 31 32 32 33 33 34 35 35 36 34 16 19 19 23 26 23 17 23 56 24 28 9 11 14 37 13 15 38 11 12 16 39 20 40 13 19 41 42 43 18 44 45 17 46 47 21 48 18 49 50 51 22 52 53 54 55 24 57 25 27 58 30 59 60 29 61 29 62 31 63 64 65 32 33 34 66 35 67 36 36 68 69 1 1 1 2 1 1 2 1 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 8 9 14 11 37 2 1 9 8 15 13 38 2 1 10 11 12 16 39 1 1 11 8 10 20 40 1 1 12 10 13 19 41 1 1 16 2 10 21 48 1 1 17 6 15 18 49 1 1 20 11 52 22 57 24 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 9.8602 11.3901 11.1171 3.732 4.5923 5.4641 7.2622 8.1282 8.1282 9.8602 8.9942 9.8602 8.9942 7.2342 7.2342 10.8064 6.3282 6.3282 10.8064 8.9942 11.1171 8.1282 4.5961 8.1282 8.9942 2.8641 8.9942 7.2622 8.1282 2 8.1282 8.9942 7.2622 8.9942 7.2622 8.1282 8.1347 8.1347 9.9502 9.5311 9.9502 8.5957 9.3927 7.6388 6.8406 6.8406 7.6388 11.4189 5.7906 6.1191 5.7173 9.5311 11.7064 11.3097 10.5278 5.4665 7.5912 9.5311 3.2608 2.4637 9.5311 6.7252 1.6879 1.4643 2.3121 9.5311 6.7252 6.7252 8.1282 5.1276 -3.3724 -5.1276 -4.4032 -2.8999 -4.3965 0.6276 -2.8724 -3.8724 -2.8724 -2.3724 -3.8724 -4.3724 -2.3377 -4.407 -2.5676 -3.8932 -2.8516 -4.1771 -1.3724 -1.6171 -0.8724 -3.8999 0.1276 0.6276 -3.9065 1.6276 1.6276 2.1276 -4.4099 3.1276 3.6276 3.6276 4.6276 4.6276 5.1276 -2.0224 -4.7223 -2.0271 -2.0624 -4.7176 -4.8473 -4.8473 -1.8679 -1.8587 -4.886 -4.8768 -2.4714 -3.5842 -2.2679 -2.9576 -1.0624 -1.8097 -1.0278 -1.4245 -5.0165 -1.1824 0.3176 -3.4301 -3.4331 1.9376 1.9376 -3.8741 -4.7219 -4.9456 3.3176 3.3176 4.9376 5.7476 8 8 6 5 5 6 5 5 6 8 8 8 8 8 8 8 8 8 8 7 7 8 9 10 11 12 16 17 24 25 27 28 31 31 32 33 34 35 24 28 37 38 39 20 41 21 6 25 27 29 29 32 33 34 35 36 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 821 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B39000000000000000000000000000001200000003C60C1000000000048C1C000001F00100000000D3CE19E0E3E8892C81400A80334F75C0082802031022008D8A13864990820F2C091918E2008649600C8C8079AC8F08E80000000000000009000048000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridyl]vinyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isobenzofuran-6-yl]carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isobenzofuran-6-yl]carbamic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl <I>N</I>-[(1<I>R</I>,3<I>a</I><I>R</I>,4<I>a</I><I>R</I>,6<I>R</I>,8<I>a</I><I>R</I>,9<I>S</I>,9<I>a</I><I>S</I>)-9-[(<I>E</I>)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-3<I>a</I>,4,4<I>a</I>,5,6,7,8,8<I>a</I>,9,9<I>a</I>-decahydro-1<I>H</I>-benzo[f][2]benzofuran-6-yl]carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxidanylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridyl]vinyl]-3-keto-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benz[f]isobenzofuran-6-yl]carbamic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23-,24-,25+,26-,27+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZBGXUVOIWDMMJE-QHNZEKIYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 492.24243570 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H33FN2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 492.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)NC1CCC2C(C1)CC3C(C2C=CC4=NC=C(C=C4)C5=CC(=CC=C5)F)C(OC3=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 492.24243570 36 7 7 0 1 1 0 0 1 -1