10-[bis(4-fluorophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C28H17F4NO2 — CID 43835856

IUPAC10-[bis(4-fluorophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3=C(c3ccc(F)cc3)c3ccc(F)cc3)C2C(=O)N1c1c(F)cccc1F
InChIInChI=1S/C28H17F4NO2/c29-16-8-4-14(5-9-16)22(15-6-10-17(30)11-7-15)23-18-12-13-19(23)25-24(18)27(34)33(28(25)35)26-20(31)2-1-3-21(26)32/h1-13,18-19,24-25H
InChIKeyZZYUIKPCFCGYGT-UHFFFAOYSA-N
MW475.44 g/mol
LogP5.67
Rot. Bonds3

About 10-[bis(4-fluorophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

10-[bis(4-fluorophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 43835856) has the molecular formula C28H17F4NO2 and a molecular weight of 475.44 g/mol. Its IUPAC name is 10-[bis(4-fluorophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name10-[bis(4-fluorophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID43835856
Molecular FormulaC28H17F4NO2
Molecular Weight475.44 g/mol
Exact Mass475.12
IUPAC Name10-[bis(4-fluorophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3=C(c3ccc(F)cc3)c3ccc(F)cc3)C2C(=O)N1c1c(F)cccc1F
InChIInChI=1S/C28H17F4NO2/c29-16-8-4-14(5-9-16)22(15-6-10-17(30)11-7-15)23-18-12-13-19(23)25-24(18)27(34)33(28(25)35)26-20(31)2-1-3-21(26)32/h1-13,18-19,24-25H
InChIKeyZZYUIKPCFCGYGT-UHFFFAOYSA-N
XLogP5.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[bis(4-fluorophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 10-[bis(4-fluorophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 43835856) is 10-[bis(4-fluorophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 10-[bis(4-fluorophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 10-[bis(4-fluorophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3=C(c3ccc(F)cc3)c3ccc(F)cc3)C2C(=O)N1c1c(F)cccc1F.
What is the InChIKey of 10-[bis(4-fluorophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZZYUIKPCFCGYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F4NO2/c29-16-8-4-14(5-9-16)22(15-6-10-17(30)11-7-15)23-18-12-13-19(23)25-24(18)27(34)33(28(25)35)26-20(31)2-1-3-21(26)32/h1-13,18-19,24-25H.
What are the key properties of 10-[bis(4-fluorophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
10-[bis(4-fluorophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 475.44 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[bis(4-fluorophenyl)methylidene]-4-(2,6-difluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 43835856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).