72678413 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 69 70 71 72 73 74 75 76 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 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 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 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 21 21 23 23 23 24 24 24 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 33 34 34 35 35 36 36 37 38 38 38 33 20 69 22 32 38 9 14 19 15 16 22 13 18 26 9 10 11 12 39 40 13 17 15 41 42 16 43 44 14 20 45 46 47 48 49 18 25 29 30 50 51 52 53 22 23 24 54 27 55 56 28 57 58 31 59 60 61 62 28 63 64 65 66 32 67 33 34 32 68 35 36 70 37 71 37 72 73 74 75 76 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 14 5 13 20 45 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 9.1675 8.3015 6.5695 2.584 8.3015 7.4355 5.6232 7.4355 8.3015 6.5695 6.5695 8.3015 6.5695 7.4355 6.5695 8.3015 5.6232 5.0396 9.1675 7.4355 8.3015 7.4355 8.406 9.2151 5.2159 5.3126 9.3842 9.8842 4.0082 10.0336 4.1869 3.579 10.0336 10.8996 10.8996 11.7656 11.7656 2 8.5136 8.9121 6.3574 5.9589 8.9121 8.5136 7.9724 5.9589 6.3574 8.5136 8.9121 9.5661 8.769 7.2234 6.8249 8.334 7.786 8.3412 9.7166 8.9051 5.5857 5.9019 5.12 4.7233 9.1926 9.9506 10.3858 10.2991 3.6501 3.9364 8.3015 10.8996 10.8996 12.3026 12.3026 2.5033 1.6379 1.4967 0.2912 3.7912 -3.2088 0.1576 1.7912 -1.7088 2.096 0.2912 0.7912 0.7912 -0.2088 -0.2088 1.7912 2.2912 -1.2088 -1.2088 0.4865 1.2912 2.2912 3.2912 -3.2088 -2.7088 -4.2033 -2.802 -0.4655 3.0465 -4.4112 -3.5452 1.1998 1.7912 -0.5808 0.2575 0.7912 2.2912 0.2912 1.7912 0.7912 0.9694 0.2086 0.8989 0.3738 -0.3164 -0.3164 0.3738 2.6012 -1.1011 -1.7914 -1.7914 -1.1011 2.7662 2.7662 3.8738 3.1836 -2.5896 -4.2033 -4.8199 -2.4376 -2.2651 -0.9632 3.2391 3.6358 2.8539 -5.0009 -4.6634 -3.9096 -3.0844 1.7058 -1.1479 4.4112 2.9112 -0.3288 2.1012 0.4812 1.3315 1.4727 0.6074 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 10 14 17 17 18 25 29 30 30 31 33 34 35 36 13 18 13 17 20 18 25 29 31 32 33 34 32 35 36 37 37 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 829 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 1 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 00000371F07B31000000000000000000000000000001E20000003C788100000000005801F400001F00000800000F2CE19E0E32C6F30C1600A8032572540082882021222008D8213E6C980E76F2C4B19B94702866C619D8E80798D8F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclopentyl-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[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 cyclopentyl-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]yl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclopentyl-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cyclopentyl-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[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 cyclopentyl-[2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[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 cyclopentyl-[2-(2-fluorobenzyl)-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-beta-carboline-4,4'-piperidine]-1'-yl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H38FN3O3/c1-33-26-17-23(38-2)11-12-24(26)28-29(33)27(19-36)35(18-22-9-5-6-10-25(22)32)20-31(28)13-15-34(16-14-31)30(37)21-7-3-4-8-21/h5-6,9-12,17,21,27,36H,3-4,7-8,13-16,18-20H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TYIAWPZZNLZKEP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 519.28972024 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H38FN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 519.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CCN(CC4)C(=O)C5CCCC5)CC6=CC=CC=C6F)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CCN(CC4)C(=O)C5CCCC5)CC6=CC=CC=C6F)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 57.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 519.28972024 38 1 0 1 0 0 0 0 1 -1