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-carbaldehyde

C25H12F5NO3 — CID 3304262

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-carbaldehyde

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-carbaldehyde (PubChem CID 3304262) has the molecular formula C25H12F5NO3 and a molecular weight of 469.37 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-carbaldehyde.

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-carbaldehyde
• PubChem CID: 3304262
• Molecular Formula: C25H12F5NO3
• Molecular Weight: 469.37 g/mol
• Exact Mass: 469.07
• 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-carbaldehyde
• SMILES: O=CC12c3ccccc3C(c3ccccc31)C1C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)C12
• InChI: InChI=1S/C25H12F5NO3/c26-17-18(27)20(29)22(21(30)19(17)28)31-23(33)15-14-10-5-1-3-7-12(10)25(9-32,16(15)24(31)34)13-8-4-2-6-11(13)14/h1-9,14-16H
• InChIKey: HMTVSBNZPLGRPG-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.37
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-carbaldehyde?

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-carbaldehyde (CID 3304262) 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-carbaldehyde.

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-carbaldehyde?

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-carbaldehyde is O=CC12c3ccccc3C(c3ccccc31)C1C(=O)N(c3c(F)c(F)c(F)c(F)c3F)C(=O)C12.

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-carbaldehyde?

The InChIKey is HMTVSBNZPLGRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12F5NO3/c26-17-18(27)20(29)22(21(30)19(17)28)31-23(33)15-14-10-5-1-3-7-12(10)25(9-32,16(15)24(31)34)13-8-4-2-6-11(13)14/h1-9,14-16H.

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-carbaldehyde?

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-carbaldehyde has a molecular weight of 469.37 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 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-carbaldehyde is sourced from PubChem (CID 3304262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).