60192342 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 16 9 8 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 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 5 5 6 6 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 19 20 20 20 21 21 22 22 23 23 24 24 26 26 27 27 28 29 29 30 31 31 31 3 4 7 22 28 19 48 25 31 11 12 13 16 20 15 18 39 11 12 13 14 32 33 34 35 36 37 15 17 16 19 38 18 21 23 40 41 42 43 44 24 45 26 27 25 46 25 47 28 49 29 50 30 30 51 52 53 54 55 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 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 16 8 19 15 38 2 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 7.4355 5.7034 8.4355 6.4355 8.3015 2.584 7.4355 8.3015 5.6232 7.4355 6.7284 8.1426 8.3015 6.5695 6.5695 7.4355 5.6232 5.0396 7.4355 9.1675 5.2159 7.4355 4.0082 4.1869 3.579 6.5695 8.3015 6.5695 8.3015 7.4355 2 6.29 6.29 8.581 8.581 8.5136 8.9121 7.9724 5.4306 7.2234 6.8249 9.4775 9.7045 8.8575 5.5857 3.6501 3.9364 8.3015 6.0325 8.8384 8.8384 7.4355 2.5033 1.6379 1.4967 -1.7671 -4.7671 -1.7671 -1.7671 4.1471 0.5135 -0.7671 2.1471 2.4518 0.6471 -0.06 -0.06 1.1471 1.1471 2.1471 2.6471 0.8424 1.6471 3.6471 2.6471 -0.1096 -2.7671 1.5556 -0.2249 0.6134 -3.2671 -3.2671 -4.2671 -4.2671 -4.7671 1.3253 0.3784 -0.4984 -0.4984 0.3784 0.5645 1.2548 2.9571 3.0412 4.2297 3.5394 2.1102 2.9571 3.184 -0.6073 2.0617 -0.792 4.7671 -2.9571 -2.9571 -4.5771 -5.3871 1.6874 1.8286 0.9632 8 8 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 14 14 16 17 17 18 21 22 22 23 24 26 27 28 29 15 18 15 17 19 18 21 23 24 26 27 25 25 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 771 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07B39004000000000000000000000005801600000003C608000000000005801F400001F04104800000E2CE1DE0E32C7F3C99602A00324624470C288302122200899383E6C980E76E2C4F19B94702866D019D8E80790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-1'-(3-fluorophenyl)sulfonyl-7-methoxy-2-methyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-1'-(3-fluorophenyl)sulfonyl-7-methoxy-2-methyl-1-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1<I>R</I>)-1&apos;-(3-fluorophenyl)sulfonyl-7-methoxy-2-methylspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,3&apos;-azetidine]-1-yl]methanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-1'-(3-fluorophenyl)sulfonyl-7-methoxy-2-methylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-1'-(3-fluorophenyl)sulfonyl-7-methoxy-2-methyl-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-1-yl]methanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R)-1'-(3-fluorophenyl)sulfonyl-7-methoxy-2-methyl-spiro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-1-yl]methanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24FN3O4S/c1-25-11-22(12-26(13-22)31(28,29)16-5-3-4-14(23)8-16)20-17-7-6-15(30-2)9-18(17)24-21(20)19(25)10-27/h3-9,19,24,27H,10-13H2,1-2H3/t19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FQGYUWXVFDFQDJ-IBGZPJMESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.14715559 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H24FN3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC2(CN(C2)S(=O)(=O)C3=CC=CC(=C3)F)C4=C(C1CO)NC5=C4C=CC(=C5)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC2(CN(C2)S(=O)(=O)C3=CC=CC(=C3)F)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 94.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 445.14715559 31 1 1 0 0 0 0 0 1 -1