68357530 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 53 8 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 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 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 17 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 31 31 32 34 34 35 35 36 36 37 37 37 38 39 12 11 17 16 19 61 33 37 32 13 15 16 14 21 23 22 32 60 38 39 12 14 40 13 41 42 43 44 45 19 20 46 18 18 22 24 47 48 49 50 51 25 52 53 26 54 55 56 27 57 28 29 27 58 59 30 62 31 63 33 64 33 65 34 35 36 38 66 39 67 68 69 70 71 72 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 11 2 12 14 40 1 1 12 1 13 11 41 2 1 15 7 20 19 46 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 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 6.2279 5.5208 2.2904 2.5176 10.4035 5.0327 3.673 7.4035 5.677 8.6037 5.9035 5.5208 4.5969 6.9035 2.9659 3.2904 4.5969 3.673 3.2247 2 8.4035 4.7488 6.9035 2.837 8.9035 3.9273 2.965 8.4035 9.9035 8.9035 10.4035 5.819 9.9035 6.7472 7.5335 6.8892 11.4035 8.4618 7.8175 6.2479 5.3998 4.9743 4.2195 6.7958 7.4861 2.8055 3.7867 3.5804 1.8395 1.4011 2.1605 8.2958 8.9861 7.4404 6.5935 6.3665 2.267 4.0106 2.4716 6.1645 2.6781 7.7835 10.2135 8.5935 11.0235 7.4455 6.4018 11.4035 12.0235 11.4035 8.9492 7.9055 2.1823 -0.3726 0.5513 3.8553 4.8814 -3.7655 1.4752 1.4173 -2.1577 -4.2635 0.5513 1.4752 1.8579 0.5513 2.1823 0.5513 -0.7553 -0.3726 3.1482 1.9235 1.4173 -1.7858 2.2834 -0.9939 2.2834 -2.4262 -2.0276 3.1494 2.2834 4.0154 3.1494 -3.1476 4.0154 -3.5196 -2.9017 -4.5094 4.8814 -3.2737 -4.8814 0.0358 2.0833 2.3497 2.3497 -0.0593 0.3392 1.5834 2.8862 3.6561 2.5223 1.763 1.3246 0.8067 1.2053 2.5934 2.8203 1.9734 -0.75 -3.0406 -2.4031 -1.7746 4.4542 3.1494 1.7464 4.5523 3.1494 -2.288 -4.8926 4.2614 4.8814 5.5014 -2.8906 -5.4952 8 8 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 12 15 17 17 18 22 24 25 25 26 28 29 30 31 34 34 35 36 38 39 14 1 20 18 22 24 26 27 28 29 27 30 31 33 33 35 36 38 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 792 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8000002000000000000000000000000000000003C608000000016000001D000001E00300800000C3CE39A063EC693C81600A8023577540082882035222008D8213F6CD80E3676C4B59B877968E6F611D8E9879CD8228E20000040000810004000008000102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3S)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-3-iodo-2-[[(4-methoxyphenyl)methyl-methyl-amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-iodo-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>R</I>,3<I>S</I>)-5-[(2<I>S</I>)-1-hydroxypropan-2-yl]-3-iodo-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-iodo-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3S)-3-iodanyl-2-[[(4-methoxyphenyl)methyl-methyl-amino]methyl]-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3S)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-3-iodo-6-keto-2-[[methyl(p-anisyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]isonicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H33IN4O5/c1-19(18-35)34-16-24(30)26(17-33(2)15-20-7-9-22(38-3)10-8-20)39-27-23(29(34)37)5-4-6-25(27)32-28(36)21-11-13-31-14-12-21/h4-14,19,24,26,35H,15-18H2,1-3H3,(H,32,36)/t19-,24-,26+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BCCDVYROGMCDOF-VFHOHQAYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 644.14957 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H33IN4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 644.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CO)N1CC(C(OC2=C(C1=O)C=CC=C2NC(=O)C3=CC=NC=C3)CN(C)CC4=CC=C(C=C4)OC)I SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H](CO)N1C[C@@H]([C@H](OC2=C(C1=O)C=CC=C2NC(=O)C3=CC=NC=C3)CN(C)CC4=CC=C(C=C4)OC)I Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 644.14957 39 3 3 0 0 0 0 0 1 -1