60187043 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 77 78 9 8 8 8 8 7 7 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 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 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 23 25 25 26 26 27 28 28 30 30 31 31 32 33 33 34 34 35 35 35 36 36 37 37 38 38 40 40 41 41 42 42 43 43 44 39 22 65 24 29 35 10 32 14 17 24 18 19 23 16 21 56 24 31 64 27 12 13 14 15 18 45 46 19 47 48 49 50 16 20 17 22 51 52 53 54 55 21 25 26 57 58 27 59 60 28 61 29 62 30 29 63 32 66 33 34 36 37 67 38 68 69 70 71 40 41 39 72 39 73 42 74 43 75 44 76 44 77 78 1 1 1 2 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 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 17 6 16 22 51 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 13.3248 6.3966 8.9946 2.411 9.7113 8.1286 7.2626 5.4503 9.8606 9.0422 7.2626 6.3966 8.1286 8.1286 6.3966 6.3966 7.2626 6.3966 8.1286 5.4503 4.8667 7.2626 7.2626 8.9946 5.043 3.8353 8.1286 4.014 3.406 8.2331 10.7267 9.2113 11.5927 10.7267 2 9.618 12.4587 11.5927 12.4587 10.6125 9.0302 11.0193 9.437 10.4315 6.1845 5.786 8.7392 8.3406 8.3406 8.7392 7.7995 5.786 6.1845 8.3406 8.7392 5.2577 7.8732 7.4746 6.652 7.0505 5.4128 3.4771 3.7635 9.8606 6.3966 7.7724 11.5927 10.1897 1.4348 1.7452 2.5652 12.9957 11.5927 10.977 8.4136 11.6359 9.0725 10.6837 5.1615 5.1615 4.6615 1.528 -2.1749 3.1615 -0.3385 3.4663 3.1615 -1.4317 1.6615 1.1615 1.1615 2.1615 2.1615 3.1615 3.6615 0.1615 0.1615 1.8568 2.6615 4.6615 -1.3385 3.6615 0.9048 2.5701 -1.8385 0.7896 1.6278 -2.833 3.6615 -3.0409 3.1615 4.6615 0.6163 -3.9544 3.6615 5.1615 4.6615 -4.059 -4.7635 -4.9725 -5.677 -5.7815 1.7441 1.0539 1.0539 1.7441 1.5789 2.2692 3.9715 0.2692 -0.4211 -0.4211 0.2692 4.0556 4.5539 5.2441 -1.2308 -1.9211 0.4072 3.0762 0.2224 2.5415 5.7815 -3.2478 2.5415 4.9715 0.8712 0.0511 0.3615 3.3515 5.7815 -3.5574 -4.6986 -5.0373 -6.1786 -6.3479 8 8 8 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 8 10 15 15 17 20 20 21 25 26 27 28 30 31 31 33 34 36 36 37 38 40 41 42 43 10 32 16 21 27 16 20 22 21 25 26 28 29 30 29 32 33 34 37 38 40 41 39 39 42 43 44 44 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 969 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB900000000000000000000000000000162C000003C78C102000000005801FC00001F00140800000E2CE19E0E33C6F3D99600A903A47256008288202522202899213E6CDA8E76FAC4B59B9471A86ED61BD8E9E7BCD8F38FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-[(5-phenylisoxazol-3-yl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-[(5-phenyl-3-isoxazolyl)methyl]-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>)-<I>N</I>-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1&apos;-[(5-phenyl-1,2-oxazol-3-yl)methyl]spiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-[(5-phenyl-1,2-oxazol-3-yl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(4-fluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-[(5-phenyl-1,2-oxazol-3-yl)methyl]spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-(4-fluorophenyl)-7-methoxy-1-methylol-1'-[(5-phenylisoxazol-3-yl)methyl]spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H34FN5O4/c1-43-26-11-12-27-28(18-26)37-32-29(20-41)40(33(42)36-24-9-7-23(35)8-10-24)21-34(31(27)32)13-15-39(16-14-34)19-25-17-30(44-38-25)22-5-3-2-4-6-22/h2-12,17-18,29,37,41H,13-16,19-21H2,1H3,(H,36,42)/t29-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JTMYGCMOOIOLPA-GDLZYMKVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 595.25948274 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H34FN5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 595.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CCN(CC4)CC5=NOC(=C5)C6=CC=CC=C6)C(=O)NC7=CC=C(C=C7)F)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5=NOC(=C5)C6=CC=CC=C6)C(=O)NC7=CC=C(C=C7)F)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 595.25948274 44 1 1 0 0 0 0 0 1 -1