15954308 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 67 68 69 70 71 72 73 74 75 9 8 8 8 8 8 8 8 7 7 7 7 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 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 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 22 23 25 25 25 26 26 27 28 30 30 31 31 32 32 33 33 34 35 35 36 36 38 38 39 39 40 41 41 42 43 43 44 44 45 45 46 42 19 20 17 53 18 54 21 56 24 29 37 10 20 22 23 22 23 24 57 58 28 29 60 26 27 26 37 63 37 41 71 18 19 47 20 48 21 49 50 51 52 55 24 27 28 31 29 59 30 32 35 36 33 61 34 62 34 64 65 38 66 39 67 40 68 40 69 70 42 43 44 45 72 46 73 46 74 75 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 1 1 17 3 18 19 47 1 1 18 4 20 17 48 2 1 19 2 17 21 49 1 1 20 2 9 18 50 1 1 26 14 29 15 59 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 3.62 5.5193 3.6224 2.9502 6.7926 6.7926 4.9304 4.12 4.7102 5.5193 4.2102 5.3913 6.5288 5.5539 4.12 2.62 4.2102 3.9012 5.2102 4.7102 5.798 3.9012 5.2102 5.798 7.3106 5.12 6.5288 7.3106 5.5539 6.7513 8.2046 8.2046 9.1106 9.1106 7.7069 6.0183 3.62 7.9294 6.2408 7.1964 2.12 2.62 1.12 2.12 0.62 1.12 4.4917 3.8042 5.8226 5.2627 5.2408 5.9689 3.8746 2.4894 3.3116 7.157 5.7557 4.7747 4.7901 6.6668 8.1974 8.1974 3.81 9.6464 9.6464 8.1614 5.4258 8.5219 5.7863 7.3343 2.31 0.81 2.43 0 0.81 4.326 10.7451 8.985 11.0541 9.0895 14.5762 0.0451 3.46 12.3328 12.9206 13.8717 15.5942 0.6045 2.6289 1.7279 2.594 9.794 10.7451 9.794 11.3328 8.985 12.9206 13.8717 14.6807 2.2279 1.7279 2.8514 1.2279 0.827 3.8264 2.7626 0.6933 2.2488 1.2071 4.1211 4.5065 2.594 5.096 5.4815 5.7762 3.46 4.326 3.46 5.192 4.326 5.192 9.2416 11.3574 9.891 11.6143 8.7132 8.389 8.4186 10.6392 12.729 8.5879 16.0958 15.6591 2.2529 0 3.3826 0.0733 1.191 2.5608 0.8951 3.6994 4.3238 5.2788 5.9032 6.3807 2.057 2.9231 5.729 4.326 5.729 8 8 8 8 8 5 5 6 6 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 11 17 18 19 20 25 25 26 28 30 30 31 32 33 35 36 38 39 41 41 42 43 44 45 10 22 23 22 23 3 4 21 9 28 31 15 32 35 36 33 34 34 38 39 40 40 42 43 44 45 46 46 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 938 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07BF9000000000000000000000000000001624000003060C000040000000001D400001F00180800000C1CE19B0E35D086C81600AA032773740092800B3382A01DC880A864988B78A2C099B19E60086F9F02DBC827F0B0C20E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide;1-(2-fluorophenyl)-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide;1-(2-fluorophenyl)-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-(2-fluorophenyl)-3-[(3<I>S</I>)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;1-(2-fluorophenyl)-3-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(2-fluorophenyl)-3-[(3S)-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide;1-(2-fluorophenyl)-3-[(3S)-2-keto-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H17FN4O2.C8H12N4O5/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h1-13,20H,(H,24,28)(H2,25,27,29);2-5,8,13-15H,1H2,(H2,9,16)/t20-;3-,4-,5-,8-/m11/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QVYLKMYDMUQURB-MUMGRAMMSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 632.21432346 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H29FN8O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 632.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=CC=C4F.C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C2=N[C@@H](C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=CC=C4F.C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 226 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 632.21432346 46 5 5 0 0 0 0 0 2 -1