16,18-dioxo-17-(2,3,4,5,6-pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid

C25H12F5NO4 — CID 3304264

About 16,18-dioxo-17-(2,3,4,5,6-pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid

16,18-dioxo-17-(2,3,4,5,6-pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (PubChem CID 3304264) has the molecular formula C25H12F5NO4 and a molecular weight of 485.36 g/mol. Its IUPAC name is 16,18-dioxo-17-(2,3,4,5,6-pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid.

Molecular Properties

• Compound Name: 16,18-dioxo-17-(2,3,4,5,6-pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
• PubChem CID: 3304264
• Molecular Formula: C25H12F5NO4
• Molecular Weight: 485.36 g/mol
• Exact Mass: 485.07
• IUPAC Name: 16,18-dioxo-17-(2,3,4,5,6-pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
• SMILES: O=C1C2C3c4ccccc4C(C(=O)O)(c4ccccc43)C2C(=O)N1c1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C25H12F5NO4/c26-16-17(27)19(29)21(20(30)18(16)28)31-22(32)14-13-9-5-1-3-7-11(9)25(24(34)35,15(14)23(31)33)12-8-4-2-6-10(12)13/h1-8,13-15H,(H,34,35)
• InChIKey: QLLJBDWLPFCOPK-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.36
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16,18-dioxo-17-(2,3,4,5,6-pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?

The IUPAC name of 16,18-dioxo-17-(2,3,4,5,6-pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid (CID 3304264) is 16,18-dioxo-17-(2,3,4,5,6-pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid.

What is the SMILES notation for 16,18-dioxo-17-(2,3,4,5,6-pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?

The canonical SMILES for 16,18-dioxo-17-(2,3,4,5,6-pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid is O=C1C2C3c4ccccc4C(C(=O)O)(c4ccccc43)C2C(=O)N1c1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 16,18-dioxo-17-(2,3,4,5,6-pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?

The InChIKey is QLLJBDWLPFCOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12F5NO4/c26-16-17(27)19(29)21(20(30)18(16)28)31-22(32)14-13-9-5-1-3-7-11(9)25(24(34)35,15(14)23(31)33)12-8-4-2-6-10(12)13/h1-8,13-15H,(H,34,35).

What are the key properties of 16,18-dioxo-17-(2,3,4,5,6-pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid?

16,18-dioxo-17-(2,3,4,5,6-pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid has a molecular weight of 485.36 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16,18-dioxo-17-(2,3,4,5,6-pentafluorophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid is sourced from PubChem (CID 3304264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).