11374217 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 9 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 9 15 15 16 8 11 15 10 12 16 16 27 45 9 10 34 13 14 35 36 12 37 38 39 40 17 19 18 20 21 41 22 42 23 43 24 44 25 46 26 47 25 48 26 49 50 51 28 52 53 29 30 31 54 32 55 33 56 33 57 1 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 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 8 5 9 10 34 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 2 11.3241 11.0511 7.1962 9.7942 8.0622 6.3301 9.7942 10.7404 8.9282 8.9282 8.0622 11.7351 10.4331 10.7404 7.1962 12.3215 11.1035 12.1435 9.4553 13.3162 10.7961 13.1382 9.1479 13.7246 9.8183 5.4641 4.5981 4.5981 3.732 3.732 2.866 2.866 9.8842 8.5297 9.3267 9.3267 8.5297 7.8501 7.4516 12.0684 11.7097 11.7799 9.0396 6.3301 13.6798 11.2118 13.3913 8.5417 14.3413 9.6278 5.0656 5.8626 5.135 3.732 3.732 2.3291 1.9521 0.9521 2.7074 -1.0479 1.4521 0.4521 0.4521 0.4521 0.1474 -0.0479 1.9521 1.4521 0.0446 -0.8042 1.7569 -0.0479 0.8546 -1.5462 -0.8683 -1.0138 0.7518 -2.4978 -0.9711 -1.9654 -0.161 -2.7074 -0.0479 0.4521 1.4521 -0.0479 1.9521 0.4521 1.4521 -0.3931 -0.5228 -0.5228 2.4271 2.4271 2.0347 1.3445 1.4206 -1.4162 -1.3705 -0.5538 1.0721 1.254 -2.9578 -1.537 -2.0954 -0.2248 -3.2974 -0.5228 -0.5228 1.7621 -0.6679 2.5721 0.1421 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 14 17 18 19 20 21 22 23 24 28 28 29 30 31 32 34 17 19 18 20 21 22 23 24 25 26 25 26 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 681 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31000000000000000000000000000001600000003C60C1000000000058015000001F00100000000C6CC1980C310883C00400880220421800820000200000088880080C888A662280B1199D30086EC60398A80790C0E00E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydrooxazolo[3,4-a]pyrazine-7-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydrooxazolo[3,4-a]pyrazine-7-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8<I>a</I>-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-fluorophenyl)methyl]-3-oxo-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(4-fluorophenyl)methyl]-3-oxidanylidene-1,1-diphenyl-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-fluorobenzyl)-3-keto-1,1-diphenyl-5,6,8,8a-tetrahydrooxazolo[3,4-a]pyrazine-7-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H24FN3O3/c27-22-13-11-19(12-14-22)17-28-24(31)29-15-16-30-23(18-29)26(33-25(30)32,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23H,15-18H2,(H,28,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SFRQIPRTNYHJHP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.18016980 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H24FN3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN2C(CN1C(=O)NCC3=CC=C(C=C3)F)C(OC2=O)(C4=CC=CC=C4)C5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN2C(CN1C(=O)NCC3=CC=C(C=C3)F)C(OC2=O)(C4=CC=CC=C4)C5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 61.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.18016980 33 1 0 1 0 0 0 0 1 2