72677791 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 9 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 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 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 16 16 17 17 17 18 19 20 20 21 21 22 22 22 23 23 24 24 25 25 27 27 27 28 29 29 30 31 31 32 33 33 33 28 30 20 51 19 26 33 10 11 19 12 14 17 15 18 41 10 11 12 13 34 35 36 37 38 39 15 16 15 20 40 18 21 24 42 43 23 22 44 45 25 46 27 47 48 26 49 28 29 26 50 52 53 54 31 30 55 32 32 56 57 58 59 60 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 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 14 7 15 20 40 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 58 59 60 8.9946 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 8.1286 3.8353 9.8606 4.014 3.406 8.1286 9.8606 10.7267 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 8.7392 8.3406 3.4771 3.7635 8.1286 7.5086 8.1286 8.7486 10.7267 10.7267 12.1296 1.4348 1.7452 2.5652 -0.1029 1.8971 3.3971 -3.0171 -0.2365 -1.5171 1.3971 1.7018 -0.1029 -0.81 -0.81 0.3971 0.3971 1.8971 1.3971 0.0924 1.8971 0.8971 -2.5171 2.8971 -0.8596 -3.0171 0.8057 1.3971 -0.9749 -0.1366 -4.0171 0.3971 1.8971 1.3971 -0.1029 0.3971 -1.1481 -0.3716 -1.2484 -1.2484 -0.3716 -0.1855 0.5048 2.2071 2.2912 2.3721 2.3721 3.4797 2.7894 -1.3573 -3.1248 -2.4345 1.3117 -1.542 4.0171 -4.0171 -4.6371 -4.0171 2.5171 -0.7229 0.0871 -0.8932 -1.7133 -1.4029 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 16 16 18 21 23 24 24 25 28 29 30 31 15 18 15 16 20 18 21 23 25 26 28 29 26 31 30 32 32 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 721 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31800000000000000000000000005801600000003C608000000000005801F400001F00100800000E2CE19E0E32C6F3C99600A803257254008288202122200899213E6C980E76E2C4F19B94702866D619D8E80790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,3&apos;-azetidine]-1&apos;-yl]propan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]propan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[[2,5-bis(fluoranyl)phenyl]methyl]-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1'-yl]propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(2,5-difluorobenzyl)-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-1'-yl]propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H27F2N3O3/c1-3-22(32)30-13-25(14-30)12-29(10-15-8-16(26)4-7-19(15)27)21(11-31)24-23(25)18-6-5-17(33-2)9-20(18)28-24/h4-9,21,28,31H,3,10-14H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QQUUFBOXHSZBQJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.20204806 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H27F2N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CC2(C1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=C(C=CC(=C5)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CC2(C1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)CC5=C(C=CC(=C5)F)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 2021.05.07 455.20204806 33 1 0 1 0 0 0 0 1 -1