60187345 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 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 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 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 22 22 23 23 23 24 24 24 25 25 25 26 26 27 28 28 30 30 31 31 32 33 33 34 35 35 35 13 47 14 18 32 35 8 10 14 11 15 18 18 28 50 9 11 36 10 12 37 13 38 39 40 16 17 41 42 15 43 44 19 45 20 46 21 48 21 49 27 23 24 29 51 25 52 53 26 54 55 26 56 57 58 59 29 30 31 32 60 33 61 34 34 62 63 64 65 66 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 2 1 2 1 1 1 1 1 1 8 5 11 9 36 2 1 9 8 10 12 37 1 1 10 5 9 13 38 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 62 63 64 65 66 11.2474 8.9282 7.1962 2.866 9.7942 8.0622 6.3301 9.7942 10.8025 10.8025 8.9282 11.5082 11.5082 8.9282 8.0622 11.2474 12.4746 7.1962 11.953 13.1803 12.9195 15.0364 14.878 16.0244 15.768 16.4766 13.6251 5.4641 14.3308 4.5981 5.4641 3.732 4.5981 3.732 2 10.0125 11.3756 10.5635 8.5297 9.3267 11.8648 12.0695 7.8501 7.4516 10.6482 12.6363 11.6849 11.7913 13.7795 6.3301 15.2292 14.2794 14.6546 16.6037 15.8652 15.4293 16.2491 16.8658 16.9973 4.5981 6.001 4.5981 3.1951 1.69 1.4631 2.31 3.9687 3.7906 -0.2094 1.2906 2.2906 1.2906 1.2906 1.2906 1.2865 2.2948 0.7906 0.5779 3.0033 2.7906 2.2906 -0.3875 0.8348 0.7906 -1.096 0.1262 -0.8392 -2.9649 -3.9522 -2.8104 -4.408 -3.7024 -1.5477 0.7906 -2.2563 1.2906 -0.2094 0.7906 -0.7094 -0.2094 0.7906 0.4692 1.5232 2.8669 0.3157 0.3157 2.4962 3.2665 2.8732 2.183 -0.5467 1.4333 4.408 -1.6946 0.2854 1.9106 -2.3756 -3.7905 -4.5306 -2.5894 -2.2112 -4.9273 -4.7992 -4.185 -3.3658 1.9106 -0.5194 -1.3294 -0.5194 1.3276 0.4806 0.2537 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 12 12 16 17 19 20 28 28 30 31 32 33 36 12 13 16 17 19 20 21 21 30 31 32 33 34 34 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 836 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 00000371E07B38000000000000000000000000005801800000003C6080000000160000014000001E00100800000D2CE1980633C683C00600C812255250088208002122000888008E6C888E7622C4B1BB9470286ED61BD8E827B0D0E30EC0000002000000008000000400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7S,8S)-7-[4-(2-cyclopentylethynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-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,8S)-7-[4-(2-cyclopentylethynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-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>S</I>)-7-[4-(2-cyclopentylethynyl)phenyl]-8-(hydroxymethyl)-<I>N</I>-(3-methoxyphenyl)-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,8S)-7-[4-(2-cyclopentylethynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-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,8S)-7-[4-(2-cyclopentylethynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-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,8S)-7-[4-(2-cyclopentylethynyl)phenyl]-2-keto-N-(3-methoxyphenyl)-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/C28H31N3O4/c1-35-23-8-4-7-22(15-23)29-28(34)30-16-24-27(25(18-32)31(24)26(33)17-30)21-13-11-20(12-14-21)10-9-19-5-2-3-6-19/h4,7-8,11-15,19,24-25,27,32H,2-3,5-6,16-18H2,1H3,(H,29,34)/t24-,25+,27-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RLHXDXLNIWYSLV-WEWMWRJBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.23145648 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H31N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)NC(=O)N2CC3C(C(N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5CCCC5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CC5CCCC5 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 2021.05.07 473.23145648 35 3 3 0 0 0 0 0 1 -1