16745474 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 8 8 8 8 8 7 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 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 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 27 27 28 28 30 31 31 32 32 32 33 33 33 34 34 7 10 16 17 29 32 30 12 13 17 15 16 42 43 24 30 52 11 12 14 13 35 36 37 38 16 39 15 40 41 18 19 20 21 22 23 24 44 25 45 27 46 28 47 26 26 48 49 29 50 29 51 31 33 34 53 54 55 56 57 58 59 60 1 1 2 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 10 1 11 12 14 3 1 13 6 11 16 39 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 6.8446 8.3347 6.9726 2.5878 10.0981 7.1537 7.1537 9.736 8.5158 7.6537 8.4627 6.8446 8.1537 8.4627 8.1537 8.7414 6.5659 8.7414 5.5714 8.3347 9.736 4.9836 5.1646 8.9225 10.3238 9.917 3.989 4.1701 3.5823 9.1035 8.6968 2 9.2846 7.7023 8.7727 9.0291 6.2782 6.5346 7.8722 9.0291 8.7727 10.1004 9.9881 7.7181 9.9881 5.2357 5.529 10.9404 10.2814 3.6246 3.9179 7.8992 2.5016 1.6356 1.4984 8.783 9.649 9.7862 7.3379 7.4501 1.5393 5.3885 5.3885 4.0568 -3.5614 3.6659 0.5882 4.3704 -2.8569 2.1271 2.7149 2.7149 3.6659 1.5393 0.5882 4.4749 4.4749 -0.2208 4.3704 -1.1343 -0.1163 5.1794 3.4569 -1.9434 -0.9253 -1.8388 5.0749 3.3523 4.1613 -3.6659 -4.5795 4.8658 -5.3885 -4.684 2.1779 2.967 2.967 2.1779 4.2183 1.2871 2.0762 4.872 3.804 -1.1991 0.4501 5.7458 2.9553 -0.8605 -2.3404 5.5765 2.7859 -2.9217 5.2303 5.3674 4.5014 -5.7529 -5.8901 -5.024 -4.1824 -5.2504 3 6 8 8 8 8 8 8 8 8 8 8 8 8 10 13 18 18 19 19 20 21 22 23 24 25 27 28 11 16 20 21 22 23 24 25 27 28 26 26 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 865 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000000162000000306000000000000000014000001E00140000000C6CC1980632C683D00400A80325725000820800252200088801BE6CD80E66B2C4B5BB94312866D611D8E987BADDE2CE20000040000000004000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S)-7-(4-methoxybenzoyl)-3-[3-(2-methylprop-2-enoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S)-7-[(4-methoxyphenyl)-oxomethyl]-3-[3-[(2-methyl-1-oxoprop-2-enyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8<I>S</I>)-7-(4-methoxybenzoyl)-3-[3-(2-methylprop-2-enoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S)-7-(4-methoxybenzoyl)-3-[3-(2-methylprop-2-enoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S)-7-(4-methoxyphenyl)carbonyl-3-[3-(2-methylprop-2-enoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S)-3-(3-methacrylamidophenyl)-7-p-anisoyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H26N4O5/c1-15(2)23(31)27-18-6-4-5-17(11-18)20-12-25(34-28-20)13-21(22(26)30)29(14-25)24(32)16-7-9-19(33-3)10-8-16/h4-11,21H,1,12-14H2,2-3H3,(H2,26,30)(H,27,31)/t21-,25?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UCJSFGSXJHAGIJ-BWDMCYIDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.19031994 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H26N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C)C(=O)NC1=CC=CC(=C1)C2=NOC3(C2)CC(N(C3)C(=O)C4=CC=C(C=C4)OC)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C)C(=O)NC1=CC=CC(=C1)C2=NOC3(C2)C[C@H](N(C3)C(=O)C4=CC=C(C=C4)OC)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.19031994 34 2 1 1 0 0 0 0 1 -1