44487847 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 79 80 9 8 8 8 8 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 1 1 1 1 1 2 2 3 4 4 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 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 26 27 27 28 28 28 29 29 30 30 31 32 34 34 35 35 36 36 37 37 38 38 39 17 24 25 27 74 33 13 18 21 20 23 25 31 33 75 33 34 76 11 12 13 40 14 41 42 15 43 44 45 46 16 47 48 16 49 50 51 52 18 19 53 54 55 20 22 56 57 58 59 60 61 62 63 64 27 28 65 26 29 26 30 66 67 68 69 70 32 71 31 72 32 73 35 36 37 77 38 78 39 79 39 80 1 1 1 2 1 1 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 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 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 17 2 18 19 53 1 1 19 17 22 20 56 2 1 23 7 27 28 65 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 79 80 3.8459 6.8952 9.8328 12.0084 5.9502 5.6049 9.5084 7.6665 7.0099 3.9318 3.2247 3.673 4.8978 2.2588 2.7071 2 7.2779 6.5708 8.2018 9.1257 5.3461 8.2018 10.5084 7.2779 9.1257 8.2018 11.0084 11.0084 6.4419 8.3537 7.5322 6.5698 6.8755 6.2189 6.3532 5.2935 5.5622 4.5025 4.6369 4.3703 3.7326 2.9627 3.7271 4.2907 5.4056 4.6358 2.2048 1.6412 2.1992 2.9691 1.4381 1.6444 6.6698 7.0787 6.3088 8.7173 9.7404 9.2066 4.7472 5.1856 5.9449 8.8218 8.2018 7.5818 10.1984 11.116 10.4257 10.4714 11.3184 11.5453 5.8718 8.9292 6.0765 12.3184 8.2403 7.5836 6.927 5.2102 5.6455 3.9288 -5.273 2.7454 1.1145 3.6115 -1.4557 4.1176 2.7454 -1.223 -2.8258 4.5659 5.273 3.6 4.8247 5.0142 3.3412 4.0483 3.6693 4.3764 4.052 3.6693 3.1517 5.052 2.7454 1.8216 1.8216 1.4389 3.6115 1.8794 1.2003 0.4084 -0.2321 0.1665 -1.8348 -3.4376 -4.4285 -3.0584 -5.0403 -3.6703 -4.6612 4.1275 5.6286 5.8349 2.9823 3.5459 5.1803 5.3866 5.6318 5.0682 2.9855 2.7793 4.3103 3.5404 3.5484 4.732 4.9384 4.3965 3.7503 4.284 3.3122 2.5528 2.9912 5.052 5.672 5.052 2.2085 4.2221 3.8235 1.5694 1.3425 2.1894 1.4442 0.1778 -0.209 4.1484 -1.4581 -3.0608 -4.6636 -2.4441 -5.6547 -3.4352 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 17 19 23 24 24 26 29 30 31 34 34 35 36 37 38 18 22 28 26 29 30 32 31 32 35 36 37 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 789 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB9000000000000000000000000000000000000003060C0000000160000014000001F00100800000D3CE1980E33C683C006008802255250008208002522000888010E6CC88E3636C4B59B877968EEF613D8E9A7BCC8208E00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-fluorophenyl)urea IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-fluorophenyl)urea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2<I>R</I>,3<I>S</I>)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2<I>R</I>)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-8-yl]-3-(4-fluorophenyl)urea IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-fluorophenyl)urea IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-fluorophenyl)urea IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-fluorophenyl)urea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C30H41FN4O4/c1-20-16-35(21(2)19-36)29(37)26-15-25(33-30(38)32-24-11-9-23(31)10-12-24)13-14-27(26)39-28(20)18-34(3)17-22-7-5-4-6-8-22/h9-15,20-22,28,36H,4-8,16-19H2,1-3H3,(H2,32,33,38)/t20-,21+,28-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LXRLVBFXBBYPLC-GTNJKRJXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.31118396 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H41FN4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)OC1CN(C)CC4CCCCC4)C(C)CO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@H]1CN(C)CC4CCCCC4)[C@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 94.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.31118396 39 3 3 0 0 0 0 0 1 -1