60192045 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 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 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 11 12 12 12 13 13 13 15 15 16 16 17 17 18 19 19 20 20 20 21 21 22 23 23 24 24 26 26 27 28 28 29 29 30 30 31 31 31 32 27 19 53 22 25 31 9 13 20 15 16 22 14 18 44 9 10 11 12 33 34 14 17 15 35 36 16 37 38 14 19 39 40 41 42 43 18 21 23 45 46 47 48 49 24 50 26 25 51 25 52 27 28 29 30 54 32 55 32 56 57 58 59 60 1 1 1 2 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 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 13 5 14 19 39 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 7.4355 8.3015 6.5695 2.584 8.3015 7.4355 5.6232 7.4355 8.3015 6.5695 6.5695 8.3015 7.4355 6.5695 6.5695 8.3015 5.6232 5.0396 7.4355 9.1675 5.2159 7.4355 4.0082 4.1869 3.579 8.3015 8.3015 9.1675 9.1675 10.0336 2 10.0336 8.5136 8.9121 6.3574 5.9589 8.9121 8.5136 7.9724 5.9589 6.3574 8.5136 8.9121 5.4306 7.2234 6.8249 9.4775 9.7045 8.8575 5.5857 3.6501 3.9364 8.3015 9.1675 9.1675 10.5705 2.5033 1.6379 1.4967 10.5705 -4.56 3.94 -3.06 0.3064 1.94 -1.56 2.2447 0.44 0.94 0.94 -0.06 -0.06 2.44 1.94 -1.06 -1.06 0.6353 1.44 3.44 2.44 -0.3167 -2.56 1.3486 -0.432 0.4062 -3.06 -4.06 -2.56 -4.56 -3.06 1.1182 -4.06 0.3574 1.0477 0.5226 -0.1677 -0.1677 0.5226 2.75 -0.9523 -1.6426 -1.6426 -0.9523 2.834 4.0226 3.3323 1.9031 2.75 2.9769 -0.8144 1.8546 -0.9991 4.56 -1.94 -5.18 -2.75 1.4802 1.6215 0.7561 -4.37 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 10 13 17 17 18 21 23 24 26 26 27 28 29 30 14 18 14 17 19 18 21 23 24 25 25 27 28 29 30 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 685 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31000000000000000000000000000001600000003C788100000000005801F400001F00100800000E2CE19E0E32C6F3C99600A803257254008288202522200899213E6CD80E76F2C4B59B94712866D619D8E98798D8F38FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-fluorophenyl)-[(1S)-1-(hydroxymethyl)-7-methoxy-2-methyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-fluorophenyl)-[(1S)-1-(hydroxymethyl)-7-methoxy-2-methyl-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-fluorophenyl)-[(1<I>S</I>)-1-(hydroxymethyl)-7-methoxy-2-methylspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-1&apos;-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-fluorophenyl)-[(1S)-1-(hydroxymethyl)-7-methoxy-2-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-fluorophenyl)-[(1S)-1-(hydroxymethyl)-7-methoxy-2-methyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-fluorophenyl)-[(1S)-7-methoxy-2-methyl-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-1'-yl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H28FN3O3/c1-28-15-25(9-11-29(12-10-25)24(31)17-5-3-4-6-19(17)26)22-18-8-7-16(32-2)13-20(18)27-23(22)21(28)14-30/h3-8,13,21,27,30H,9-12,14-15H2,1-2H3/t21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KJWDLSLNDXZUDM-OAQYLSRUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.21146993 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H28FN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC2(CCN(CC2)C(=O)C3=CC=CC=C3F)C4=C(C1CO)NC5=C4C=CC(=C5)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC2(CCN(CC2)C(=O)C3=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 68.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.21146993 32 1 1 0 0 0 0 0 1 -1