71060293 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 9 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 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 28 28 29 30 30 31 31 32 33 34 34 34 35 35 35 36 36 37 37 38 38 39 27 15 19 29 14 15 20 13 17 19 23 29 61 32 33 63 31 71 72 11 12 13 15 14 18 40 16 41 42 43 44 45 46 17 47 48 49 50 21 22 23 51 52 53 25 54 26 55 24 56 28 57 58 27 59 27 60 30 32 31 33 36 34 35 62 37 64 65 66 67 68 69 38 70 39 73 39 74 75 1 2 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 10 11 13 12 15 2 1 11 10 14 18 40 3 1 23 7 19 24 56 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 8.1302 9.0572 7.2784 6.7784 10.3173 7.2784 5.2784 2.7486 4.7784 8.7784 9.3662 8.2784 8.2784 10.3173 9.3662 7.2784 6.7784 9.0572 6.7784 11.1263 8.079 9.7263 5.7784 5.2784 7.77 9.4173 8.4392 4.2784 5.7784 3.6948 5.2784 3.6948 2.7443 6.1445 4.4124 3.901 2 3.1567 2.2062 9.8046 8.861 8.1708 8.1708 8.861 10.9339 10.4462 7.3861 6.6958 6.3035 6.3035 10.7619 11.6279 11.4907 7.6642 10.3328 5.1584 5.861 5.1708 7.1636 9.8322 4.6584 3.8874 2.2483 5.8345 6.6814 6.4545 4.7224 3.8755 4.1024 4.4904 5.0884 4.1584 1.4107 3.2846 1.7448 5.1732 -1.2002 -2.0382 -2.9042 0.0599 -0.3061 -2.0382 -0.8061 -4.6362 0.5599 1.3689 1.426 -0.3061 1.0599 -0.2491 1.426 0.5599 2.32 -1.1721 -0.5279 2.5279 3.0631 -1.1721 -0.3061 3.479 4.0142 4.2221 -0.3061 -2.9042 0.4986 -3.7702 -1.1108 0.188 -4.2702 -3.2702 1.4771 0.8558 2.145 1.8343 1.8074 1.638 2.0365 -0.9167 -0.5182 0.9951 1.6664 2.0365 1.638 0.9585 0.1614 -1.0294 -0.8923 -0.0263 2.0672 2.9342 -1.1721 -0.0941 0.3045 3.6079 4.475 -2.0382 -1.7002 -1.1723 -4.8071 -4.5802 -3.7333 -2.7333 -2.9602 -3.8071 1.6698 -5.1732 -4.6362 0.6632 2.7516 2.2484 8 8 6 3 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 10 11 18 18 21 22 23 25 26 28 28 30 30 33 36 37 38 32 33 12 18 21 22 25 26 24 27 27 30 32 33 36 37 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 938 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 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 00000371F07BB100000000000000000000000000000162C000003C608000000000005801F400001F00100000000FA8C19E0C3EC0F3C99000A8033577540082802031022008D9A1B864980860FAC0D1B1942008609600C8C8071C89C08F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[2-[(5R)-4-(4-fluorophenyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-2-methyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[1-[(5R)-4-(4-fluorophenyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-<I>N</I>-[1-[(5<I>R</I>)-4-(4-fluorophenyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(1<I>H</I>-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[1-[(5R)-4-(4-fluorophenyl)-2-methyl-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-N-[1-[(5R)-4-(4-fluorophenyl)-2-methyl-1-oxidanylidene-2,9-diazaspiro[4.5]decan-9-yl]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]-2-methyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[2-[(5R)-4-(4-fluorophenyl)-1-keto-2-methyl-2,9-diazaspiro[4.5]decan-9-yl]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-2-methyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H36FN5O3/c1-29(2,32)27(38)34-25(15-20-16-33-24-8-5-4-7-22(20)24)26(37)36-14-6-13-30(18-36)23(17-35(3)28(30)39)19-9-11-21(31)12-10-19/h4-5,7-12,16,23,25,33H,6,13-15,17-18,32H2,1-3H3,(H,34,38)/t23?,25?,30-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AABBODNSJCNWOL-XYUZRUQVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.28021819 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H36FN5O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCCC4(C3)C(CN(C4=O)C)C5=CC=C(C=C5)F)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCC[C@]4(C3)C(CN(C4=O)C)C5=CC=C(C=C5)F)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.28021819 39 3 1 2 0 0 0 0 1 -1