(4'aR,11'aS)-5'-ethyl-7'-hydroxy-6',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline]-9'-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;methane

C47H48F6N6O11 — CID 161042616

About (4'aR,11'aS)-5'-ethyl-7'-hydroxy-6',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline]-9'-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;methane

(4'aR,11'aS)-5'-ethyl-7'-hydroxy-6',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline]-9'-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;methane (PubChem CID 161042616) has the molecular formula C47H48F6N6O11 and a molecular weight of 986.92 g/mol. Its IUPAC name is (4'aR,11'aS)-5'-ethyl-7'-hydroxy-6',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline]-9'-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;methane.

Molecular Properties

• Compound Name: (4'aR,11'aS)-5'-ethyl-7'-hydroxy-6',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline]-9'-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;methane
• PubChem CID: 161042616
• Molecular Formula: C47H48F6N6O11
• Molecular Weight: 986.92 g/mol
• Exact Mass: 986.33
• IUPAC Name: (4'aR,11'aS)-5'-ethyl-7'-hydroxy-6',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline]-9'-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;methane
• SMILES: C.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)NCc3c(F)cc(F)cc3F)cn2[C@H]2CCC3(C[C@H]21)OCCO3
• InChI: InChI=1S/C24H24F3N3O6.C22H20F3N3O5.CH4/c1-2-29-18-9-24(35-5-6-36-24)4-3-17(18)30-11-14(20(31)21(32)19(30)23(29)34)22(33)28-10-13-15(26)7-12(25)8-16(13)27;1-2-27-17-7-11(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;/h7-8,11,17-18,32H,2-6,9-10H2,1H3,(H,28,33);5-6,9,16-17,31H,2-4,7-8H2,1H3,(H,26,32);1H4/t17-,18+;16-,17+;/m00./s1
• InChIKey: UBBPBLVFMNMMEX-BQCCZEKUSA-N
• XLogP: 4.89
• TPSA: 218.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.92
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4'aR,11'aS)-5'-ethyl-7'-hydroxy-6',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline]-9'-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;methane?

The IUPAC name of (4'aR,11'aS)-5'-ethyl-7'-hydroxy-6',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline]-9'-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;methane (CID 161042616) is (4'aR,11'aS)-5'-ethyl-7'-hydroxy-6',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline]-9'-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;methane.

What is the SMILES notation for (4'aR,11'aS)-5'-ethyl-7'-hydroxy-6',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline]-9'-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;methane?

The canonical SMILES for (4'aR,11'aS)-5'-ethyl-7'-hydroxy-6',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline]-9'-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;methane is C.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)NCc3c(F)cc(F)cc3F)cn2[C@H]2CCC3(C[C@H]21)OCCO3.

What is the InChIKey of (4'aR,11'aS)-5'-ethyl-7'-hydroxy-6',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline]-9'-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;methane?

The InChIKey is UBBPBLVFMNMMEX-BQCCZEKUSA-N. The full InChI is InChI=1S/C24H24F3N3O6.C22H20F3N3O5.CH4/c1-2-29-18-9-24(35-5-6-36-24)4-3-17(18)30-11-14(20(31)21(32)19(30)23(29)34)22(33)28-10-13-15(26)7-12(25)8-16(13)27;1-2-27-17-7-11(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;/h7-8,11,17-18,32H,2-6,9-10H2,1H3,(H,28,33);5-6,9,16-17,31H,2-4,7-8H2,1H3,(H,26,32);1H4/t17-,18+;16-,17+;/m00./s1.

What are the key properties of (4'aR,11'aS)-5'-ethyl-7'-hydroxy-6',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline]-9'-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;methane?

(4'aR,11'aS)-5'-ethyl-7'-hydroxy-6',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline]-9'-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;methane has a molecular weight of 986.92 g/mol, XLogP of 4.89, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4'aR,11'aS)-5'-ethyl-7'-hydroxy-6',8'-dioxo-N-[(2,4,6-trifluorophenyl)methyl]spiro[1,3-dioxolane-2,3'-2,4,4a,11a-tetrahydro-1H-pyrido[1,2-a]quinoxaline]-9'-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;methane is sourced from PubChem (CID 161042616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).