(4aR,11aS)-5-ethyl-7-hydroxy-3,6,8-trioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aR)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aS,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-5-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-8-ethyl-11-hydroxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide

C185H170Cl2F25N27O40 — CID 162120057

About (4aR,11aS)-5-ethyl-7-hydroxy-3,6,8-trioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aR)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aS,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-5-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-8-ethyl-11-hydroxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide

(4aR,11aS)-5-ethyl-7-hydroxy-3,6,8-trioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aR)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aS,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-5-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-8-ethyl-11-hydroxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide (PubChem CID 162120057) has the molecular formula C185H170Cl2F25N27O40 and a molecular weight of 3957.40 g/mol. Its IUPAC name is (4aR,11aS)-5-ethyl-7-hydroxy-3,6,8-trioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aR)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aS,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-5-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-8-ethyl-11-hydroxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide.

Molecular Properties

• Compound Name: (4aR,11aS)-5-ethyl-7-hydroxy-3,6,8-trioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aR)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aS,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-5-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-8-ethyl-11-hydroxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
• PubChem CID: 162120057
• Molecular Formula: C185H170Cl2F25N27O40
• Molecular Weight: 3957.40 g/mol
• Exact Mass: 3954.11
• IUPAC Name: (4aR,11aS)-5-ethyl-7-hydroxy-3,6,8-trioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aR)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aS,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-5-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-8-ethyl-11-hydroxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide
• SMILES: CCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2[C@@H]2CCOC[C@H]21.CCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2[C@H]2CCC(=O)C[C@H]21.CCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)c(Cl)c3F)cn2[C@@H]2CCOC[C@H]21.CN1C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2C2CCCC21.CN1C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2[C@H]2CCCC[C@H]21.CN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)c(Cl)c3F)cn2[C@@H]2CCOC[C@H]21.O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N[C@@H]1CCCC[C@@H]12.O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N[C@@H]1CCCC[C@H]12.O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N[C@H]1CCCC[C@@H]12
• InChI: InChI=1S/C22H20F3N3O5.C21H20ClF2N3O5.C21H20F3N3O5.C21H20F3N3O4.C20H18ClF2N3O5.4C20H18F3N3O4/c1-2-27-17-7-11(29)3-4-16(17)28-9-13(19(30)20(31)18(28)22(27)33)21(32)26-8-12-14(24)5-10(23)6-15(12)25;1-2-26-14-9-32-6-5-13(14)27-8-11(18(28)19(29)17(27)21(26)31)20(30)25-7-10-3-4-12(23)15(22)16(10)24;1-2-26-16-9-32-4-3-15(16)27-8-12(18(28)19(29)17(27)21(26)31)20(30)25-7-11-13(23)5-10(22)6-14(11)24;1-26-15-4-2-3-5-16(15)27-9-12(18(28)19(29)17(27)21(26)31)20(30)25-8-11-13(23)6-10(22)7-14(11)24;1-25-13-8-31-5-4-12(13)26-7-10(17(27)18(28)16(26)20(25)30)19(29)24-6-9-2-3-11(22)14(21)15(9)23;1-25-14-3-2-4-15(14)26-8-11(17(27)18(28)16(26)20(25)30)19(29)24-7-10-12(22)5-9(21)6-13(10)23;3*21-9-5-12(22)10(13(23)6-9)7-24-19(29)11-8-26-15-4-2-1-3-14(15)25-20(30)16(26)18(28)17(11)27/h5-6,9,16-17,31H,2-4,7-8H2,1H3,(H,26,32);3-4,8,13-14,29H,2,5-7,9H2,1H3,(H,25,30);5-6,8,15-16,29H,2-4,7,9H2,1H3,(H,25,30);6-7,9,15-16,29H,2-5,8H2,1H3,(H,25,30);2-3,7,12-13,28H,4-6,8H2,1H3,(H,24,29);5-6,8,14-15,28H,2-4,7H2,1H3,(H,24,29);3*5-6,8,14-15,28H,1-4,7H2,(H,24,29)(H,25,30)/t16-,17+;13-,14-;15-,16-;15-,16+;12-,13-;;14-,15+;2*14-,15-/m01111.110/s1
• InChIKey: ZHHDFJBFSTVKAZ-SVDMCVDXSA-N
• XLogP: 18.73
• TPSA: 895.89 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 49
• Rotatable Bonds: 30
• Heavy Atoms: 279
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3957.40
LogP ≤ 5	18.73
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	49

Frequently Asked Questions

What is the IUPAC name of (4aR,11aS)-5-ethyl-7-hydroxy-3,6,8-trioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aR)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aS,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-5-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-8-ethyl-11-hydroxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide?

The IUPAC name of (4aR,11aS)-5-ethyl-7-hydroxy-3,6,8-trioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aR)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aS,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-5-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-8-ethyl-11-hydroxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide (CID 162120057) is (4aR,11aS)-5-ethyl-7-hydroxy-3,6,8-trioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aR)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aS,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-5-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-8-ethyl-11-hydroxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide.

What is the SMILES notation for (4aR,11aS)-5-ethyl-7-hydroxy-3,6,8-trioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aR)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aS,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-5-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-8-ethyl-11-hydroxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide?

The canonical SMILES for (4aR,11aS)-5-ethyl-7-hydroxy-3,6,8-trioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aR)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aS,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-5-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-8-ethyl-11-hydroxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide is CCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2[C@@H]2CCOC[C@H]21.CCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2[C@H]2CCC(=O)C[C@H]21.CCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)c(Cl)c3F)cn2[C@@H]2CCOC[C@H]21.CN1C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2C2CCCC21.CN1C(=O)c2c(O)c(=O)c(C(=O)NCc3c(F)cc(F)cc3F)cn2[C@H]2CCCC[C@H]21.CN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)c(Cl)c3F)cn2[C@@H]2CCOC[C@H]21.O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N[C@@H]1CCCC[C@@H]12.O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N[C@@H]1CCCC[C@H]12.O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N[C@H]1CCCC[C@@H]12.

What is the InChIKey of (4aR,11aS)-5-ethyl-7-hydroxy-3,6,8-trioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aR)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aS,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-5-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-8-ethyl-11-hydroxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide?

The InChIKey is ZHHDFJBFSTVKAZ-SVDMCVDXSA-N. The full InChI is InChI=1S/C22H20F3N3O5.C21H20ClF2N3O5.C21H20F3N3O5.C21H20F3N3O4.C20H18ClF2N3O5.4C20H18F3N3O4/c1-2-27-17-7-11(29)3-4-16(17)28-9-13(19(30)20(31)18(28)22(27)33)21(32)26-8-12-14(24)5-10(23)6-15(12)25;1-2-26-14-9-32-6-5-13(14)27-8-11(18(28)19(29)17(27)21(26)31)20(30)25-7-10-3-4-12(23)15(22)16(10)24;1-2-26-16-9-32-4-3-15(16)27-8-12(18(28)19(29)17(27)21(26)31)20(30)25-7-11-13(23)5-10(22)6-14(11)24;1-26-15-4-2-3-5-16(15)27-9-12(18(28)19(29)17(27)21(26)31)20(30)25-8-11-13(23)6-10(22)7-14(11)24;1-25-13-8-31-5-4-12(13)26-7-10(17(27)18(28)16(26)20(25)30)19(29)24-6-9-2-3-11(22)14(21)15(9)23;1-25-14-3-2-4-15(14)26-8-11(17(27)18(28)16(26)20(25)30)19(29)24-7-10-12(22)5-9(21)6-13(10)23;3*21-9-5-12(22)10(13(23)6-9)7-24-19(29)11-8-26-15-4-2-1-3-14(15)25-20(30)16(26)18(28)17(11)27/h5-6,9,16-17,31H,2-4,7-8H2,1H3,(H,26,32);3-4,8,13-14,29H,2,5-7,9H2,1H3,(H,25,30);5-6,8,15-16,29H,2-4,7,9H2,1H3,(H,25,30);6-7,9,15-16,29H,2-5,8H2,1H3,(H,25,30);2-3,7,12-13,28H,4-6,8H2,1H3,(H,24,29);5-6,8,14-15,28H,2-4,7H2,1H3,(H,24,29);3*5-6,8,14-15,28H,1-4,7H2,(H,24,29)(H,25,30)/t16-,17+;13-,14-;15-,16-;15-,16+;12-,13-;;14-,15+;2*14-,15-/m01111.110/s1.

What are the key properties of (4aR,11aS)-5-ethyl-7-hydroxy-3,6,8-trioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aR)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aS,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-5-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-8-ethyl-11-hydroxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide?

(4aR,11aS)-5-ethyl-7-hydroxy-3,6,8-trioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aR)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aS,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-5-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-8-ethyl-11-hydroxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide has a molecular weight of 3957.40 g/mol, XLogP of 18.73, 30 rotatable bonds, 21 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,11aS)-5-ethyl-7-hydroxy-3,6,8-trioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aR)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aS,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;(4aR,11aS)-7-hydroxy-5-methyl-6,8-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,2,3,4,4a,11a-hexahydropyrido[1,2-a]quinoxaline-9-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-8-ethyl-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-8-methyl-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;(2R,7S)-8-ethyl-11-hydroxy-9,12-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide;10-hydroxy-7-methyl-8,11-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,7-diazatricyclo[7.4.0.02,6]trideca-9,12-diene-12-carboxamide is sourced from PubChem (CID 162120057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).