(4aS,11aR)-6,8-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;bis((4aS,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);tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;ethyl (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxylate;methane;(2,4,6-trifluorophenyl)methanamine

C127H138F12N14O26 — CID 158893818

About (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;bis((4aS,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);tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;ethyl (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxylate;methane;(2,4,6-trifluorophenyl)methanamine

(4aS,11aR)-6,8-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;bis((4aS,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);tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;ethyl (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxylate;methane;(2,4,6-trifluorophenyl)methanamine (PubChem CID 158893818) has the molecular formula C127H138F12N14O26 and a molecular weight of 2504.55 g/mol. Its IUPAC name is (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;bis((4aS,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);tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;ethyl (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxylate;methane;(2,4,6-trifluorophenyl)methanamine.

Molecular Properties

• Compound Name: (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;bis((4aS,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);tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;ethyl (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxylate;methane;(2,4,6-trifluorophenyl)methanamine
• PubChem CID: 158893818
• Molecular Formula: C127H138F12N14O26
• Molecular Weight: 2504.55 g/mol
• Exact Mass: 2502.97
• IUPAC Name: (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;bis((4aS,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);tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;ethyl (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxylate;methane;(2,4,6-trifluorophenyl)methanamine
• SMILES: C.C.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CCOC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N[C@H]1CCCC[C@H]12.CCOC(=O)c1occ(C(=O)OCC)c(=O)c1OCc1ccccc1.NCc1c(F)cc(F)cc1F.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(OCc3ccccc3)c1=O)C(=O)N[C@H]1CCCC[C@H]12
• InChI: InChI=1S/C27H24F3N3O4.C22H24N2O5.2C20H18F3N3O4.C18H18O7.C11H22N2O2.C7H6F3N.2CH4/c28-16-10-19(29)17(20(30)11-16)12-31-26(35)18-13-33-22-9-5-4-8-21(22)32-27(36)23(33)25(24(18)34)37-14-15-6-2-1-3-7-15;1-2-28-22(27)15-12-24-17-11-7-6-10-16(17)23-21(26)18(24)20(19(15)25)29-13-14-8-4-3-5-9-14;2*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;1-3-22-17(20)13-11-25-16(18(21)23-4-2)15(14(13)19)24-10-12-8-6-5-7-9-12;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;8-4-1-6(9)5(3-11)7(10)2-4;;/h1-3,6-7,10-11,13,21-22H,4-5,8-9,12,14H2,(H,31,35)(H,32,36);3-5,8-9,12,16-17H,2,6-7,10-11,13H2,1H3,(H,23,26);2*5-6,8,14-15,28H,1-4,7H2,(H,24,29)(H,25,30);5-9,11H,3-4,10H2,1-2H3;8-9H,4-7,12H2,1-3H3,(H,13,14);1-2H,3,11H2;2*1H4/t21-,22+;16-,17+;2*14-,15+;;8-,9+;;;/m0000.1.../s1
• InChIKey: JEOQMZNAPVJCGZ-JOEKJODKSA-N
• XLogP: 18.28
• TPSA: 559.33 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 26
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2504.55
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;bis((4aS,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);tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;ethyl (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxylate;methane;(2,4,6-trifluorophenyl)methanamine?

The IUPAC name of (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;bis((4aS,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);tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;ethyl (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxylate;methane;(2,4,6-trifluorophenyl)methanamine (CID 158893818) is (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;bis((4aS,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);tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;ethyl (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxylate;methane;(2,4,6-trifluorophenyl)methanamine.

What is the SMILES notation for (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;bis((4aS,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);tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;ethyl (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxylate;methane;(2,4,6-trifluorophenyl)methanamine?

The canonical SMILES for (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;bis((4aS,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);tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;ethyl (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxylate;methane;(2,4,6-trifluorophenyl)methanamine is C.C.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CCOC(=O)c1cn2c(c(OCc3ccccc3)c1=O)C(=O)N[C@H]1CCCC[C@H]12.CCOC(=O)c1occ(C(=O)OCC)c(=O)c1OCc1ccccc1.NCc1c(F)cc(F)cc1F.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(OCc3ccccc3)c1=O)C(=O)N[C@H]1CCCC[C@H]12.

What is the InChIKey of (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;bis((4aS,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);tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;ethyl (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxylate;methane;(2,4,6-trifluorophenyl)methanamine?

The InChIKey is JEOQMZNAPVJCGZ-JOEKJODKSA-N. The full InChI is InChI=1S/C27H24F3N3O4.C22H24N2O5.2C20H18F3N3O4.C18H18O7.C11H22N2O2.C7H6F3N.2CH4/c28-16-10-19(29)17(20(30)11-16)12-31-26(35)18-13-33-22-9-5-4-8-21(22)32-27(36)23(33)25(24(18)34)37-14-15-6-2-1-3-7-15;1-2-28-22(27)15-12-24-17-11-7-6-10-16(17)23-21(26)18(24)20(19(15)25)29-13-14-8-4-3-5-9-14;2*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;1-3-22-17(20)13-11-25-16(18(21)23-4-2)15(14(13)19)24-10-12-8-6-5-7-9-12;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;8-4-1-6(9)5(3-11)7(10)2-4;;/h1-3,6-7,10-11,13,21-22H,4-5,8-9,12,14H2,(H,31,35)(H,32,36);3-5,8-9,12,16-17H,2,6-7,10-11,13H2,1H3,(H,23,26);2*5-6,8,14-15,28H,1-4,7H2,(H,24,29)(H,25,30);5-9,11H,3-4,10H2,1-2H3;8-9H,4-7,12H2,1-3H3,(H,13,14);1-2H,3,11H2;2*1H4/t21-,22+;16-,17+;2*14-,15+;;8-,9+;;;/m0000.1.../s1.

What are the key properties of (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;bis((4aS,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);tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;ethyl (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxylate;methane;(2,4,6-trifluorophenyl)methanamine?

(4aS,11aR)-6,8-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;bis((4aS,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);tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;ethyl (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxylate;methane;(2,4,6-trifluorophenyl)methanamine has a molecular weight of 2504.55 g/mol, XLogP of 18.28, 26 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-N-[(2,4,6-trifluorophenyl)methyl]-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxamide;bis((4aS,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);tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;diethyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate;ethyl (4aS,11aR)-6,8-dioxo-7-phenylmethoxy-2,3,4,4a,5,11a-hexahydro-1H-pyrido[1,2-a]quinoxaline-9-carboxylate;methane;(2,4,6-trifluorophenyl)methanamine is sourced from PubChem (CID 158893818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).