60191170 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 1 1 9 8 10 12 33 1 1 10 5 13 9 34 2 1 22 21 47 26 50 29 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 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 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 13.4634 4.5981 6.001 14.7533 4.5981 14.8579 15.7347 15.7365 3.1951 1.69 1.4631 2.31 2.8378 2.6598 -1.3402 0.1598 1.1598 0.1598 0.1598 0.1598 0.1556 1.1639 -0.3402 -0.5529 1.8725 1.6598 1.1598 -1.5183 -0.2961 -0.3402 -2.2269 -1.0047 -1.9701 -2.6786 -0.3402 0.1598 -1.3402 -2.4218 -0.3402 -1.8402 -3.1303 -1.3402 -0.3402 -0.6617 0.3923 1.736 -0.8152 -0.8152 1.3653 2.1356 1.7424 1.0521 -1.6776 0.3024 3.2772 -2.8254 -0.8454 0.7798 -3.2772 0.7798 -1.6502 -1.8232 -2.4602 -3.5678 -3.5696 -2.6928 -1.6502 0.1967 -0.6502 -0.8772 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 12 12 16 17 19 20 23 23 24 25 27 28 32 12 13 16 17 19 20 21 21 24 25 27 28 30 30 0 Compound Canonicalized 5 2012.05.21 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 (6S,7S,8R)-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-7-[4-[(E)-prop-1-enyl]phenyl]-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 (6S,7S,8R)-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-7-[4-[(E)-prop-1-enyl]phenyl]-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>S</I>,7<I>S</I>,8<I>R</I>)-8-(hydroxymethyl)-<I>N</I>-(3-methoxyphenyl)-2-oxo-7-[4-[(<I>E</I>)-prop-1-enyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,7S,8R)-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-7-[4-[(E)-prop-1-enyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,7S,8R)-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxidanylidene-7-[4-[(E)-prop-1-enyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,7S,8R)-2-keto-N-(3-methoxyphenyl)-8-methylol-7-[4-[(E)-prop-1-enyl]phenyl]-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)/b5-3+/t20-,21+,23+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KDXZQGZMMYXGOI-QVQKCHDMSA-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 C/C=C/C1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)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 3 0 1 1 0 0 1 -1