4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

C16H13F2NO3 — CID 68547365

IUPAC4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESO=C1CC2CCC1C1C(=O)N(c3ccc(F)c(F)c3)C(=O)C21
InChIInChI=1S/C16H13F2NO3/c17-10-4-2-8(6-11(10)18)19-15(21)13-7-1-3-9(12(20)5-7)14(13)16(19)22/h2,4,6-7,9,13-14H,1,3,5H2
InChIKeyHDJVUDQOOQHUGC-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.07
Rot. Bonds1

About 4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione

4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (PubChem CID 68547365) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
PubChem CID68547365
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Name4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione
SMILESO=C1CC2CCC1C1C(=O)N(c3ccc(F)c(F)c3)C(=O)C21
InChIInChI=1S/C16H13F2NO3/c17-10-4-2-8(6-11(10)18)19-15(21)13-7-1-3-9(12(20)5-7)14(13)16(19)22/h2,4,6-7,9,13-14H,1,3,5H2
InChIKeyHDJVUDQOOQHUGC-UHFFFAOYSA-N
XLogP2.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The IUPAC name of 4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione (CID 68547365) is 4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione.
What is the SMILES notation for 4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The canonical SMILES for 4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is O=C1CC2CCC1C1C(=O)N(c3ccc(F)c(F)c3)C(=O)C21.
What is the InChIKey of 4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
The InChIKey is HDJVUDQOOQHUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3/c17-10-4-2-8(6-11(10)18)19-15(21)13-7-1-3-9(12(20)5-7)14(13)16(19)22/h2,4,6-7,9,13-14H,1,3,5H2.
What are the key properties of 4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione?
4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione has a molecular weight of 305.28 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-4-azatricyclo[5.2.2.02,6]undecane-3,5,8-trione is sourced from PubChem (CID 68547365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).