72677503 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 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 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 23 24 24 25 25 26 26 27 28 28 29 29 29 30 31 31 31 13 43 14 18 27 31 8 10 14 11 15 18 18 23 46 9 11 32 10 12 33 13 34 35 36 16 17 37 38 15 39 40 19 41 20 42 21 44 21 45 22 26 47 24 25 27 48 28 49 29 50 30 30 51 52 53 54 55 56 57 58 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 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 8 5 9 11 32 3 1 9 8 10 12 33 3 1 10 5 9 13 34 3 1 22 21 47 26 29 50 3 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 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 13.6251 5.4641 4.5981 5.4641 14.5916 3.732 4.5981 15.2972 3.732 2 9.9535 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 13.4634 4.5981 6.001 14.7533 4.5981 14.8579 15.7347 15.7365 3.1951 1.69 1.4631 2.31 2.7644 2.5864 -1.4136 0.0864 1.0864 0.0864 0.0864 0.0864 0.0822 1.0905 -0.4136 -0.6264 1.799 1.5864 1.0864 -1.5917 -0.3695 -0.4136 -2.3003 -1.0781 -2.0435 -2.752 -0.4136 0.0864 -1.4136 -2.4952 -0.4136 -1.9136 -3.2038 -1.4136 -0.4136 -0.5129 0.3189 1.6626 -0.8886 -0.8886 1.2919 2.0622 1.669 0.9787 -1.751 0.229 3.2038 -2.8988 -0.9188 0.7064 -3.3506 0.7064 -1.7236 -1.8966 -2.5336 -3.6413 -3.6431 -2.7662 -1.7236 0.1233 -0.7236 -0.9506 3 3 3 8 8 8 8 8 8 1 8 8 8 8 8 8 8 9 10 12 12 16 17 19 20 22 23 23 24 25 27 28 11 12 13 16 17 19 20 21 21 26 24 25 27 28 30 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 676 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 00000371E07B38000000000000000000000000005800000000003C6080000000160000014000001E00100800000D2CE1980633C683C006008802255250008208002122000888008E6C888E7622C4B1BB9470286ED61BD8E827B0D0E30EC0000002000000008000000400000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-7-(4-prop-1-enylphenyl)-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 8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-(hydroxymethyl)-<I>N</I>-(3-methoxyphenyl)-2-oxo-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxidanylidene-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-keto-N-(3-methoxyphenyl)-8-methylol-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H27N3O4/c1-3-5-16-8-10-17(11-9-16)23-20-13-26(14-22(29)27(20)21(23)15-28)24(30)25-18-6-4-7-19(12-18)31-2/h3-12,20-21,23,28H,13-15H2,1-2H3,(H,25,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KDXZQGZMMYXGOI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.20015635 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H27N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 421.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=CC1=CC=C(C=C1)C2C3CN(CC(=O)N3C2CO)C(=O)NC4=CC(=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=CC1=CC=C(C=C1)C2C3CN(CC(=O)N3C2CO)C(=O)NC4=CC(=CC=C4)OC 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 2021.05.07 421.20015635 31 3 0 3 1 0 1 0 1 -1