60190973 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 8 8 8 8 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 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 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 22 22 23 24 25 25 26 27 27 28 28 29 29 29 30 31 31 31 32 32 32 33 33 33 13 45 14 18 24 33 8 10 14 11 15 18 18 22 48 9 11 34 10 12 35 13 36 37 38 16 17 39 40 15 41 42 19 43 20 44 21 46 21 47 23 24 25 26 27 28 49 29 30 50 30 51 31 32 52 53 54 55 56 57 58 59 60 61 62 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 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 3 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 5 11 9 34 2 1 9 8 10 12 35 1 1 10 5 13 9 36 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 9.5153 7.1962 5.4641 2.866 8.0622 6.3301 4.5981 8.0622 9.0705 9.0705 7.1962 9.7761 9.7761 7.1962 6.3301 9.5153 10.7426 5.4641 10.221 11.4482 11.1874 3.732 11.8931 2.866 3.732 12.5987 2 2.866 13.3044 2 14.2708 13.0436 2 8.2805 9.6435 8.8314 6.7976 7.5947 10.1328 10.3375 6.1181 5.7196 8.9161 10.9043 9.9528 10.0593 12.0474 4.5981 4.269 1.4631 2.866 13.7419 1.4631 14.4301 14.87 14.1116 12.445 12.8819 13.6421 2.31 1.4631 1.69 3.7298 3.5517 -0.4483 2.0517 2.0517 1.0517 1.0517 1.0517 1.0476 2.0559 0.5517 0.339 2.7644 2.5517 2.0517 -0.6264 0.5959 0.5517 -1.3349 -0.1127 -1.0781 0.5517 -1.7866 1.0517 -0.4483 -2.4952 0.5517 -0.9483 -3.2038 -0.4483 -2.9469 -4.1691 2.5517 0.2303 1.2843 2.628 0.0768 0.0768 2.2573 3.0276 2.6344 1.9441 -0.7856 1.1944 4.1691 -1.9334 0.0466 1.6717 -0.7583 0.8617 -1.5683 -3.6431 -0.7583 -3.5461 -2.7877 -2.3477 -4.0075 -4.7677 -4.3308 3.0887 2.8617 2.0148 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 12 12 16 17 19 20 22 22 24 25 27 28 34 12 13 16 17 19 20 21 21 24 25 27 28 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 779 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000005800000000003C6080000000160000014000001E00100800000D2CE1980633C683C00600C812255250088208002122000888008F6C888E7622C4B1BB9570286CD613D8E827B0D0E20EC0000000000010008000000000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7S,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7S,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>R</I>,7<I>S</I>,8<I>R</I>)-8-(hydroxymethyl)-<I>N</I>-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7S,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7S,8R)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxidanylidene-1,4-diazabicyclo[4.2.0]octane-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7S,8R)-2-keto-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-8-methylol-1,4-diazabicyclo[4.2.0]octane-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H29N3O4/c1-17(2)8-9-18-10-12-19(13-11-18)25-21-14-28(15-24(31)29(21)22(25)16-30)26(32)27-20-6-4-5-7-23(20)33-3/h4-7,10-13,17,21-22,25,30H,14-16H2,1-3H3,(H,27,32)/t21-,22-,25-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HGEDECRDPWELMS-HWBMXIPRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.21580641 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H29N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C#CC1=CC=C(C=C1)C2C3CN(CC(=O)N3C2CO)C(=O)NC4=CC=CC=C4OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC=CC=C4OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.21580641 33 3 3 0 0 0 0 0 1 -1