60189954 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 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 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 12 12 13 14 14 15 15 16 16 16 17 18 18 19 20 20 21 21 21 22 22 23 23 24 24 24 25 25 27 27 28 28 29 29 29 30 30 31 31 33 33 33 32 18 53 19 26 33 9 10 16 12 14 19 13 17 21 9 10 11 12 34 35 36 37 13 15 38 39 14 18 40 17 20 22 41 42 23 43 44 24 25 45 46 47 48 27 28 26 49 29 50 51 26 52 30 54 31 55 56 57 58 32 59 32 60 61 62 63 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 1 2 1 1 1 1 2 1 1 1 1 1 1 14 6 13 18 40 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 61 62 63 10.7267 6.3966 8.9946 2.411 7.2626 8.1286 5.4503 7.2626 6.5555 7.9697 6.3966 8.1286 6.3966 7.2626 5.4503 7.2626 4.8667 7.2626 8.9946 5.043 5.1397 8.1286 3.8353 9.8606 4.014 3.406 8.9946 8.1286 10.7267 9.8606 8.9946 9.8606 2 6.1171 6.1171 8.4081 8.4081 8.3406 8.7392 7.7995 6.652 7.0505 7.8732 7.4746 5.4128 5.729 4.9471 4.5504 3.4771 9.4621 10.2592 3.7635 6.3966 8.9946 7.5917 11.0367 11.2636 10.4167 10.3976 8.9946 1.4348 1.7452 2.5652 -4.2671 3.6471 3.1471 0.0135 -1.2671 1.6471 1.9518 0.1471 -0.56 -0.56 0.6471 0.6471 1.6471 2.1471 0.3424 -2.2671 1.1471 3.1471 2.1471 -0.6096 2.9024 -2.7671 1.0556 1.6471 -0.7249 0.1134 -2.2671 -3.7671 2.1471 -2.7671 -4.2671 -3.7671 -0.8981 -0.1216 -0.9984 -0.9984 -0.1216 0.0645 0.7548 2.4571 -2.1594 -2.8497 3.0394 3.7297 -1.1073 3.095 3.4917 2.7098 1.5617 1.1722 1.1722 -1.292 4.2671 -1.6471 -4.0771 1.6102 2.4571 2.684 -2.4571 -4.8871 -0.6432 -1.4633 -1.1529 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 7 7 11 11 14 15 15 17 20 22 22 23 25 27 28 30 31 13 17 13 15 18 17 20 23 25 27 28 26 26 30 31 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 709 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 00000371E07B31000000000000000000000000005801600000003C608000000000005801F400001F00000800000E2CE19E0E32C6F30C1600A8032572540082882021222008D8213E6C980E76E2C4F19B94702866C619D8E80790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-1'-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-1'-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-2-spiro[1,3-dihydropyrido[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-[(1<I>S</I>)-1&apos;-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3&apos;-azetidine]-2-yl]propan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-1'-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]propan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-1'-[(4-fluorophenyl)methyl]-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-2-yl]propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1S)-1'-(4-fluorobenzyl)-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-beta-carboline-4,3'-azetidine]-2-yl]propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H30FN3O3/c1-4-23(32)30-16-26(14-29(15-26)12-17-5-7-18(27)8-6-17)24-20-10-9-19(33-3)11-21(20)28(2)25(24)22(30)13-31/h5-11,22,31H,4,12-16H2,1-3H3/t22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FTACQXCIEUQBTI-JOCHJYFZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.22711999 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H30FN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CC2(CN(C2)CC3=CC=C(C=C3)F)C4=C(C1CO)N(C5=C4C=CC(=C5)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CC2(CN(C2)CC3=CC=C(C=C3)F)C4=C([C@H]1CO)N(C5=C4C=CC(=C5)OC)C 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 2021.05.07 451.22711999 33 1 1 0 0 0 0 0 1 -1