71214641 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 15 17 18 18 19 20 20 20 21 22 22 24 24 25 25 25 26 26 27 28 19 22 23 16 19 42 23 27 43 10 11 16 12 21 10 12 13 29 30 12 17 18 20 15 17 19 16 22 31 21 24 23 25 32 33 26 34 35 27 36 37 38 39 28 40 28 41 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 19 1 14 4 23 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 7.3142 5.9302 3.3162 7.8242 7.7002 3.776 4.1822 5.4598 3.8503 3.4452 5.0482 4.839 3.4138 5.9143 5.0482 4.1822 5.9143 4.0152 6.8243 2.4181 5.0451 5.0322 6.8323 3.5606 2 5.6917 4.187 5.2598 3.0798 2.9087 6.4512 2.469 1.8184 4.8142 4.423 2.9432 1.4368 1.7408 2.5632 6.3076 5.6257 8.128 4.138 2.4143 4.8485 3.2792 3.2745 4.8243 -4.3452 1.7792 -0.5214 0.2043 1.1121 1.2792 0.3074 -0.7346 2.7792 3.2792 2.7792 1.7792 -1.5775 3.2861 -0.8268 -1.4702 4.3207 4.3277 -2.5556 -1.7352 -2.3334 -3.4336 -3.3217 1.613 0.8014 1.4692 -0.2089 -0.6693 4.9011 4.2052 -2.6127 -1.476 -2.2984 -1.9944 -2.262 -3.8222 2.734 -4.8485 8 8 8 8 8 8 8 8 8 8 8 8 8 5 8 8 8 8 7 7 8 8 9 9 11 13 14 14 15 18 18 19 21 24 26 27 11 16 12 21 12 13 17 18 15 17 16 21 24 4 26 27 28 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 810 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B39000000000000000000000000000001600000003C4081000000000058B1F000001F00000800000C0CE19E0632CEF3081600A80325F25C028280202122200898217E6CD80966F6C2F19396700866E611CBF907B0C0F00E80400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (19R)-10-ethyl-19-fluoro-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (19R)-10-ethyl-19-fluoro-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (19<I>R</I>)-10-ethyl-19-fluoro-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (19R)-10-ethyl-19-fluoro-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (19R)-10-ethyl-19-fluoranyl-7,19-bis(oxidanyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (19R)-10-ethyl-19-fluoro-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H15FN2O5/c1-2-10-11-5-9(24)3-4-15(11)22-17-12(10)7-23-16(17)6-14-13(18(23)25)8-28-19(26)20(14,21)27/h3-6,24,27H,2,7-8H2,1H3/t20-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QYADBRFLGUWLGC-FQEVSTJZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.09649975 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H15FN2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(O)F)C2=NC5=C1C=C(C=C5)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@]4(O)F)C2=NC5=C1C=C(C=C5)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 100 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.09649975 28 1 1 0 0 0 0 0 1 -1