60192328 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 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 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 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 19 20 20 22 22 23 23 23 24 24 25 25 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 35 36 37 37 38 38 39 20 56 19 21 26 35 11 12 19 13 16 21 15 18 47 21 28 55 11 12 13 14 40 41 42 43 44 45 15 17 16 20 46 18 22 24 23 48 49 25 50 27 51 52 26 53 26 54 29 30 31 32 33 57 34 58 37 59 38 60 36 61 36 62 63 64 65 66 39 67 39 68 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 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 16 7 15 20 46 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 61 62 63 64 65 66 67 68 13.3248 6.3966 6.3966 8.9946 2.411 7.2626 8.1286 5.4503 9.8606 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 8.1286 3.8353 4.014 3.406 8.1286 10.7267 8.9946 7.2626 10.7267 11.5927 8.9946 7.2626 2 8.1286 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 8.7392 8.3406 3.4771 3.7635 9.8606 6.3966 9.5316 6.7256 10.1897 11.5927 9.5316 6.7256 1.4348 1.7452 2.5652 8.1286 11.5927 12.9957 4.3971 4.3971 -2.0171 3.8971 0.7635 -0.5171 2.3971 2.7018 2.3971 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 -2.0171 1.8056 0.0251 0.8634 -3.0171 2.8971 -3.5171 -3.5171 3.8971 2.3971 -4.5171 -4.5171 -0.1481 -5.0171 4.3971 2.8971 3.8971 0.6284 -0.2484 -0.2484 0.6284 0.8145 1.5048 3.2071 3.2912 3.7894 4.4797 -0.3573 -2.1248 -1.4345 2.3117 -0.542 1.7771 5.0171 -3.2071 -3.2071 4.2071 1.7771 -4.8271 -4.8271 0.1068 -0.7133 -0.4029 -5.6371 5.0171 2.5871 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 16 17 17 18 22 24 25 27 27 28 28 29 30 31 32 33 34 37 38 15 18 15 17 20 18 22 24 25 26 26 29 30 31 32 33 34 37 38 36 36 39 39 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 886 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB9000000000000000000000000005801600000003C60C100000000005801F400001F00100800000E2CE19E0E33C6F3C99600A803257254008288202122200899213E6C988E76F2C4F59B9470286ED61BD8E82798D8F38FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(2-phenylacetyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(1-oxo-2-phenylethyl)-2-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>)-<I>N</I>-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1&apos;-(2-phenylacetyl)spiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,3&apos;-azetidine]-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(2-phenylacetyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-(2-phenylethanoyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(4-fluorophenyl)-7-methoxy-1-methylol-1'-(2-phenylacetyl)spiro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H29FN4O4/c1-39-22-11-12-23-24(14-22)33-28-25(15-36)35(29(38)32-21-9-7-20(31)8-10-21)18-30(27(23)28)16-34(17-30)26(37)13-19-5-3-2-4-6-19/h2-12,14,25,33,36H,13,15-18H2,1H3,(H,32,38)/t25-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XAQJKRDUCBGEHR-RUZDIDTESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.21728358 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H29FN4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 528.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CN(C4)C(=O)CC5=CC=CC=C5)C(=O)NC6=CC=C(C=C6)F)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)C(=O)CC5=CC=CC=C5)C(=O)NC6=CC=C(C=C6)F)CO 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 2021.05.07 528.21728358 39 1 1 0 0 0 0 0 1 -1