72677389 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 15 15 16 16 16 17 18 18 19 20 20 21 21 22 22 23 23 23 24 24 26 26 27 27 28 28 29 29 31 31 31 30 18 50 19 25 31 9 10 19 11 13 16 14 17 39 9 10 11 12 32 33 34 35 36 37 14 15 14 18 38 17 20 22 40 41 21 42 43 23 24 44 25 45 26 27 46 47 48 25 49 28 51 29 52 30 53 30 54 55 56 57 1 1 1 2 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 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 13 6 14 18 38 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 12.4587 8.1286 6.3966 2.411 7.2626 8.1286 5.4503 7.2626 6.5555 7.9697 8.1286 6.3966 7.2626 6.3966 5.4503 8.9946 4.8667 7.2626 7.2626 5.043 3.8353 9.8606 8.1286 4.014 3.406 10.7267 9.8606 11.5927 10.7267 11.5927 2 6.1171 6.1171 8.4081 8.4081 8.3406 8.7392 7.7995 5.2577 9.3932 8.5961 7.0505 6.652 5.4128 3.4771 7.8186 8.6655 8.4386 3.7635 8.1286 10.7267 9.3237 12.1296 10.7267 1.4348 1.7452 2.5652 -0.6029 2.8971 -3.5171 -0.7365 -2.0171 0.8971 1.2018 -0.6029 -1.31 -1.31 -0.1029 -0.1029 1.3971 0.8971 -0.4076 1.3971 0.3971 2.3971 -3.0171 -1.3596 0.3057 0.8971 -3.5171 -1.4749 -0.6366 1.3971 -0.1029 0.8971 -0.6029 -0.1029 -1.6481 -0.8716 -1.7484 -1.7484 -0.8716 -0.6855 0.0048 1.7071 1.7912 1.872 1.872 2.9797 2.2894 -1.8573 0.8117 -4.054 -3.8271 -2.9802 -2.042 3.5171 2.0171 -0.4129 1.2071 -1.2229 -1.3933 -2.2133 -1.9029 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 7 7 12 12 13 15 15 17 20 21 22 22 24 26 27 28 29 14 17 14 15 18 17 20 21 24 25 26 27 25 28 29 30 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 665 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 2 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 00000371E07B31000000000000000000000000005801600000003C608000000000005801F400001F00100800000E2CE19E0E32C6F3C99600A803257254008288202122200899203E6C980E76E2C4F19B94702866D619D8E80790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,3&apos;-azetidine]-1&apos;-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(4-fluorobenzyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-1'-yl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H26FN3O3/c1-15(30)28-13-24(14-28)12-27(10-16-3-5-17(25)6-4-16)21(11-29)23-22(24)19-8-7-18(31-2)9-20(19)26-23/h3-9,21,26,29H,10-14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PJQLQVPINBQELJ-UHFFFAOYSA-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 2021.05.07 423.19581986 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H26FN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1CC2(C1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=C(C=C5)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1CC2(C1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=CC=C(C=C5)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 423.19581986 31 1 0 1 0 0 0 0 1 -1