60187432 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 9 8 8 8 8 8 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 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 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 23 23 25 25 26 26 27 27 29 29 30 30 31 32 33 33 34 34 35 35 35 36 36 36 37 37 37 38 38 39 39 40 23 56 22 24 28 35 12 31 14 15 22 16 19 24 18 21 48 22 29 53 24 30 55 32 14 15 16 17 41 42 43 44 45 46 18 20 19 23 47 21 25 26 49 50 27 51 28 52 28 54 31 32 33 34 36 37 38 57 39 58 59 60 61 62 63 64 65 66 67 40 68 40 69 1 1 1 2 2 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 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 19 8 23 18 47 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 13.3248 6.3966 6.3966 8.9946 2.411 7.6286 7.2626 8.1286 5.4503 8.1286 9.8606 8.6286 7.2626 6.5555 7.9697 8.1286 6.3966 6.3966 7.2626 5.4503 4.8667 7.2626 7.2626 8.9946 5.043 3.8353 4.014 3.406 8.1286 10.7267 7.3196 8.9376 10.7267 11.5927 2 6.3685 9.8887 11.5927 12.4587 12.4587 6.1171 6.1171 8.4081 8.4081 8.3406 8.7392 7.7995 5.2577 7.8732 7.4746 5.4128 3.4771 8.6655 3.7635 9.8606 6.3966 10.1897 11.5927 1.4348 1.7452 2.5652 6.5601 5.7789 6.1769 10.0803 10.4783 9.6971 11.5927 12.9957 4.1665 4.1665 -2.2477 3.6665 0.5329 -4.7865 -0.7477 2.1665 2.4713 -2.2477 2.1665 -4.7865 0.6665 -0.0406 -0.0406 1.1665 1.1665 2.1665 2.6665 0.8618 1.6665 -1.7477 3.6665 2.6665 -0.0902 1.5751 -0.2055 0.6328 -3.2477 2.6665 -3.8355 -3.8355 3.6665 2.1665 -0.3787 -3.5264 -3.5264 4.1665 2.6665 3.6665 0.3978 -0.479 -0.479 0.3978 0.5839 1.2742 2.9765 3.0606 3.5589 4.2491 -0.5878 2.0812 -1.9377 -0.7726 1.5465 4.7865 3.9765 1.5465 -0.1238 -0.9439 -0.6335 -2.9368 -3.3349 -4.1161 -4.1161 -3.3349 -2.9368 4.7865 2.3565 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 9 12 17 17 19 20 20 21 25 26 27 29 29 30 30 33 34 38 39 12 31 18 21 32 18 20 23 21 25 26 27 28 28 31 32 33 34 38 39 40 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 946 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB900000000000000000000000000580162C000003C608000000000005801FC00001F00140800000E2CE19E0E33C6F3D99600A903A4725600828820253220289921BF7CDA8E76FAC4F1BB9471A86ED69BD8E96790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-N1'-(3,5-dimethylisoxazol-4-yl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-N1'-(3,5-dimethyl-4-isoxazolyl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>)-1-<I>N</I>&apos;-(3,5-dimethyl-1,2-oxazol-4-yl)-2-<I>N</I>-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,3&apos;-azetidine]-1&apos;,2-dicarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-1-N'-(3,5-dimethyl-1,2-oxazol-4-yl)-2-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-N1'-(3,5-dimethyl-1,2-oxazol-4-yl)-N2-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1',2-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R)-N-(3,5-dimethylisoxazol-4-yl)-N'-(4-fluorophenyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-1',2-dicarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H29FN6O5/c1-15-24(16(2)40-33-15)32-26(37)34-12-28(13-34)14-35(27(38)30-18-6-4-17(29)5-7-18)22(11-36)25-23(28)20-9-8-19(39-3)10-21(20)31-25/h4-10,22,31,36H,11-14H2,1-3H3,(H,30,38)(H,32,37)/t22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RGFHOENIHDBENQ-QFIPXVFZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 548.21834621 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H29FN6O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 548.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=NO1)C)NC(=O)N2CC3(C2)CN(C(C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(=NO1)C)NC(=O)N2CC3(C2)CN([C@H](C4=C3C5=C(N4)C=C(C=C5)OC)CO)C(=O)NC6=CC=C(C=C6)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 136 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 548.21834621 40 1 1 0 0 0 0 0 1 -1