44201905 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 9 8 8 8 8 8 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 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 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 19 19 20 21 21 22 22 24 24 25 25 26 26 27 27 28 28 29 29 30 30 30 31 31 32 32 34 35 35 33 14 18 17 18 23 35 66 16 17 51 23 30 56 11 13 18 36 12 15 17 37 19 38 39 20 40 41 21 42 43 16 22 44 23 45 46 47 48 20 49 50 24 25 26 27 28 52 29 53 31 54 32 55 33 59 33 60 35 57 58 34 61 34 62 63 64 65 1 1 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 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 9 11 13 18 36 1 1 10 12 17 15 37 2 1 14 2 16 22 44 1 1 19 11 49 20 12 50 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 2 3.8181 7.0429 3.3698 9.1947 12.6853 5.8181 10.1022 5.0429 7.4912 5.9089 7.641 5.1734 4.3181 8.3708 5.3181 6.7841 4.077 6.7749 7.641 4.3801 3.8181 9.2226 3.4562 4.5106 2.8181 4.3181 2.6628 3.7172 10.9539 2.3181 3.8181 2.7934 2.8181 11.8335 5.599 8.0457 5.5104 6.3074 8.1449 7.0226 5.7647 5.4597 3.6981 7.9856 8.7824 5.9008 5.2105 6.7749 8.1779 5.4407 3.3752 5.0834 2.5081 4.9381 10.1194 11.3391 10.5423 2.09 3.7982 1.6981 4.1281 2.5081 11.4484 12.2451 13.2307 4.0577 -0.5936 -3.5504 1.0795 -0.8295 -1.7327 -2.3256 -2.3048 0.6312 -1.8773 0.1312 -0.8688 1.6226 -1.4596 -2.353 -1.4596 -2.5844 0.3724 0.6312 0.1312 2.2314 -2.3256 -1.8291 1.8487 3.2228 -2.3256 -3.1916 2.4575 3.8316 -1.7809 -3.1916 -4.0577 3.4489 -4.0577 -2.2566 0.9054 -1.6 -0.3438 -0.3438 -1.23 -0.8232 1.4362 2.1726 -1.4596 -2.8389 -2.8167 -1.2475 -0.849 1.2512 0.4412 -2.8175 1.234 3.4601 -1.7887 -3.1916 -2.9246 -1.295 -1.3172 2.2202 4.4463 -3.1916 -4.5946 -4.5946 -2.7424 -2.7203 -2.0276 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 9 10 14 21 21 22 22 24 25 26 27 28 29 31 32 13 15 22 24 25 26 27 28 29 31 32 33 33 34 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 716 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3900000000000000000000000000000000000000306000000000000000014000001F00100800000D14E1980E300882C00600880221D218000200002000000888810808880A363280B11987300024D60198A8079DC8E08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2R,6R,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2R,6R,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2<I>R</I>,6<I>R</I>,8<I>Z</I>,11<I>S</I>)-11-[(4-fluorophenyl)methyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-<I>N</I>-(2-hydroxyethyl)acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2R,6R,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2R,6R,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-bis(oxidanylidene)-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2R,6R,8Z,11S)-11-(4-fluorobenzyl)-5,12-diketo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H31FN2O5/c28-23-12-10-19(11-13-23)16-22-9-5-4-8-21(17-25(32)29-14-15-31)26(33)30-18-24(35-27(22)34)20-6-2-1-3-7-20/h1-7,10-13,21-22,24,31H,8-9,14-18H2,(H,29,32)(H,30,33)/b5-4-/t21-,22+,24+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NZJHTYXCVOCKIO-PXKYFOGASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.22170026 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H31FN2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C=CCC(C(=O)NCC(OC(=O)C1CC2=CC=C(C=C2)F)C3=CC=CC=C3)CC(=O)NCCO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1/C=C\C[C@@H](C(=O)NC[C@H](OC(=O)[C@@H]1CC2=CC=C(C=C2)F)C3=CC=CC=C3)CC(=O)NCCO Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.22170026 35 3 3 0 1 1 0 0 1 -1