[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-(2,4-difluorophenyl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate;[1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinolin-3-yl] hydrogen carbonate

C39H23F11N4O8 — CID 87957585

About [7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-(2,4-difluorophenyl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate;[1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinolin-3-yl] hydrogen carbonate

[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-(2,4-difluorophenyl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate;[1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 87957585) has the molecular formula C39H23F11N4O8 and a molecular weight of 884.61 g/mol. Its IUPAC name is [7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-(2,4-difluorophenyl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate;[1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-(2,4-difluorophenyl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate;[1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinolin-3-yl] hydrogen carbonate
• PubChem CID: 87957585
• Molecular Formula: C39H23F11N4O8
• Molecular Weight: 884.61 g/mol
• Exact Mass: 884.13
• IUPAC Name: [7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-(2,4-difluorophenyl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate;[1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinolin-3-yl] hydrogen carbonate
• SMILES: O=C(O)Oc1cn(-c2ccc(F)cc2F)c2c(F)c(F)c(F)c(F)c2c1=O.O=C(O)Oc1cn(-c2ccc(F)cc2F)c2c(F)c(N3CC4CCCNC4C3)c(F)c(F)c2c1=O
• InChI: InChI=1S/C23H18F5N3O4.C16H5F6NO4/c24-11-3-4-14(12(25)6-11)31-9-15(35-23(33)34)22(32)16-17(26)18(27)21(19(28)20(16)31)30-7-10-2-1-5-29-13(10)8-30;17-5-1-2-7(6(18)3-5)23-4-8(27-16(25)26)15(24)9-10(19)11(20)12(21)13(22)14(9)23/h3-4,6,9-10,13,29H,1-2,5,7-8H2,(H,33,34);1-4H,(H,25,26)
• InChIKey: SCSDFCUGLODPCZ-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 152.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.61
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-(2,4-difluorophenyl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate;[1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinolin-3-yl] hydrogen carbonate?

The IUPAC name of [7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-(2,4-difluorophenyl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate;[1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinolin-3-yl] hydrogen carbonate (CID 87957585) is [7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-(2,4-difluorophenyl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate;[1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinolin-3-yl] hydrogen carbonate.

What is the SMILES notation for [7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-(2,4-difluorophenyl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate;[1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinolin-3-yl] hydrogen carbonate?

The canonical SMILES for [7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-(2,4-difluorophenyl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate;[1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinolin-3-yl] hydrogen carbonate is O=C(O)Oc1cn(-c2ccc(F)cc2F)c2c(F)c(F)c(F)c(F)c2c1=O.O=C(O)Oc1cn(-c2ccc(F)cc2F)c2c(F)c(N3CC4CCCNC4C3)c(F)c(F)c2c1=O.

What is the InChIKey of [7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-(2,4-difluorophenyl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate;[1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinolin-3-yl] hydrogen carbonate?

The InChIKey is SCSDFCUGLODPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N3O4.C16H5F6NO4/c24-11-3-4-14(12(25)6-11)31-9-15(35-23(33)34)22(32)16-17(26)18(27)21(19(28)20(16)31)30-7-10-2-1-5-29-13(10)8-30;17-5-1-2-7(6(18)3-5)23-4-8(27-16(25)26)15(24)9-10(19)11(20)12(21)13(22)14(9)23/h3-4,6,9-10,13,29H,1-2,5,7-8H2,(H,33,34);1-4H,(H,25,26).

What are the key properties of [7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-(2,4-difluorophenyl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate;[1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinolin-3-yl] hydrogen carbonate?

[7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-(2,4-difluorophenyl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate;[1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 884.61 g/mol, XLogP of 7.81, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-(2,4-difluorophenyl)-5,6,8-trifluoro-4-oxoquinolin-3-yl] hydrogen carbonate;[1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 87957585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).