60192304 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 9 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 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 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 20 20 21 22 22 23 23 24 24 25 25 25 27 27 28 29 29 30 30 30 31 31 32 32 33 28 20 51 19 21 26 30 11 12 19 13 16 21 15 18 41 19 27 46 11 12 13 14 34 35 36 37 38 39 15 17 16 20 40 18 22 23 42 43 25 24 44 26 45 26 47 48 49 50 28 29 31 32 52 53 54 55 33 56 33 57 58 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 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 16 7 15 20 40 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 6.3966 6.3966 6.3966 8.9946 2.411 7.2626 8.1286 5.4503 8.1286 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 9.8606 3.406 8.1286 7.2626 8.9946 2 7.2626 8.9946 8.1286 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 9.5506 10.3976 10.1707 6.3966 9.5316 1.4348 1.7452 2.5652 6.7256 9.5316 8.1286 -3.0171 4.3971 -2.0171 3.8971 0.7635 -0.5171 2.3971 2.7018 -2.0171 0.8971 0.19 0.19 1.3971 1.3971 2.3971 2.8971 1.0924 1.8971 -1.5171 3.8971 2.8971 0.1404 1.8056 0.0251 2.3971 0.8634 -3.0171 -3.5171 -3.5171 -0.1481 -4.5171 -4.5171 -5.0171 0.6284 -0.2484 -0.2484 0.6284 0.8145 1.5048 3.2071 3.2912 3.7894 4.4797 -0.3573 2.3117 -1.7071 -0.542 1.8602 2.0871 2.934 5.0171 -3.2071 0.1068 -0.7133 -0.4029 -4.8271 -4.8271 -5.6371 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 16 17 17 18 22 23 24 27 27 28 29 31 32 15 18 15 17 20 18 22 23 24 26 26 28 29 31 32 33 33 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 763 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9000000000000000000000000005801600000003C608000000000005801F400001F00100800000E2CE19E0E33C6F3C99600A803257254008288202122200899203E6C988E76E2C4F19B9470286ED61BD8E82790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>)-2-acetyl-<I>N</I>-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,3&apos;-azetidine]-1&apos;-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-2-acetyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-2-ethanoyl-N-(2-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-2-acetyl-N-(2-fluorophenyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-1'-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H25FN4O4/c1-14(31)29-13-24(11-28(12-24)23(32)27-18-6-4-3-5-17(18)25)21-16-8-7-15(33-2)9-19(16)26-22(21)20(29)10-30/h3-9,20,26,30H,10-13H2,1-2H3,(H,27,32)/t20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FUEKNFTXOVIIEY-HXUWFJFHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.18598345 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H25FN4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1CC2(CN(C2)C(=O)NC3=CC=CC=C3F)C4=C(C1CO)NC5=C4C=CC(=C5)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1CC2(CN(C2)C(=O)NC3=CC=CC=C3F)C4=C([C@H]1CO)NC5=C4C=CC(=C5)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 452.18598345 33 1 1 0 0 0 0 0 1 -1