60159041 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 9 8 8 8 8 8 8 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 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 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 19 20 20 21 23 23 24 24 25 26 27 27 27 29 29 30 31 31 32 32 33 33 34 30 12 15 16 21 18 22 27 22 28 11 18 19 25 28 52 28 29 56 12 13 35 16 36 14 37 38 15 39 40 17 41 42 43 22 44 45 20 46 47 48 21 23 24 25 49 26 50 26 51 53 54 55 30 31 32 33 57 34 58 34 59 60 1 1 1 1 1 2 1 1 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 2 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 11 8 13 12 35 2 1 12 2 16 11 36 2 1 15 2 17 14 41 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 14.0821 6.3701 8.9712 9.3539 2.868 3.7282 13.2142 7.9712 12.3424 14.0744 7.2641 7.2641 6.3701 5.4641 5.4641 7.9712 4.6 8.9712 7.5885 9.6783 9.6783 3.732 10.5722 10.5722 11.4783 11.4783 2 13.2103 14.9424 14.9462 15.8065 15.8142 16.6744 16.6783 7.1596 7.1596 6.7747 5.9765 5.255 4.8532 5.4677 7.4343 8.1317 4.2033 5.0003 8.1613 7.3512 7.0157 10.5651 10.5651 12.014 12.34 2.3079 1.4619 1.6921 14.072 15.8041 15.8166 17.2102 17.2164 -1.4311 -1.4966 -1.669 1.669 -1.4928 0.0106 -0.9344 0.7452 0.5622 0.5689 0.0381 -0.9619 0.5727 0.0589 -0.9828 -1.669 -1.4861 0.7452 1.669 0.0381 -0.9619 -0.9894 0.5727 -1.4966 0.0589 -0.9828 -0.9961 0.0656 0.0722 -0.9278 0.5756 -1.4244 0.0789 -0.9211 0.8816 -1.8055 1.0425 1.0517 0.6426 -0.0472 -1.6027 -1.979 -2.2679 -1.9626 -1.9595 1.9063 2.2418 1.4318 1.1927 -2.1166 -1.2948 1.1822 -0.458 -0.6882 -1.5342 1.1889 1.1956 -2.0444 0.391 -1.229 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 11 12 15 20 20 21 23 24 25 29 29 30 31 32 33 35 36 17 21 23 24 25 26 26 30 31 32 33 34 34 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 754 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3900000000000000000000000000000000000000346080000000160000014000001F00100000000C3CE1980E33CE83C00400880225D258008208002522000888010E6CC88F2636C4B59B873968EFF613DAE9A7BCC8A08E00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(2R,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,4aS,12aR)-8-[[(2-fluoroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(2<I>R</I>,4<I>a</I><I>S</I>,12<I>a</I><I>R</I>)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4<I>a</I>,12,12<I>a</I>-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(2R,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[(2R,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxidanylidene-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,4aS,12aR)-8-[(2-fluorophenyl)carbamoylamino]-6-keto-5-methyl-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H26FN3O6/c1-28-19-9-8-15(12-22(29)32-2)34-21(19)13-33-20-10-7-14(11-16(20)23(28)30)26-24(31)27-18-6-4-3-5-17(18)25/h3-7,10-11,15,19,21H,8-9,12-13H2,1-2H3,(H2,26,27,31)/t15-,19+,21+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PNPHUJMVPAWXSV-JJXUHFIVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.18056372 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H26FN3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2CCC(OC2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4F)CC(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4F)CC(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 471.18056372 34 3 3 0 0 0 0 0 1 -1