4-(4-bromo-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H8BrF4NO2 — CID 87492204

IUPAC4-(4-bromo-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C15H8BrF4NO2/c16-8-9(17)11(19)13(12(20)10(8)18)21-14(22)6-4-1-2-5(3-4)7(6)15(21)23/h1-2,4-7H,3H2
InChIKeyMPFNPCFBTANIMY-UHFFFAOYSA-N
MW390.13 g/mol
LogP3.32
Rot. Bonds1

About 4-(4-bromo-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(4-bromo-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 87492204) has the molecular formula C15H8BrF4NO2 and a molecular weight of 390.13 g/mol. Its IUPAC name is 4-(4-bromo-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(4-bromo-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID87492204
Molecular FormulaC15H8BrF4NO2
Molecular Weight390.13 g/mol
Exact Mass388.97
IUPAC Name4-(4-bromo-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C15H8BrF4NO2/c16-8-9(17)11(19)13(12(20)10(8)18)21-14(22)6-4-1-2-5(3-4)7(6)15(21)23/h1-2,4-7H,3H2
InChIKeyMPFNPCFBTANIMY-UHFFFAOYSA-N
XLogP3.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.13
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 4-(4-bromo-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(4-bromo-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 87492204) is 4-(4-bromo-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(4-bromo-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(4-bromo-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1c(F)c(F)c(Br)c(F)c1F.
What is the InChIKey of 4-(4-bromo-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is MPFNPCFBTANIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrF4NO2/c16-8-9(17)11(19)13(12(20)10(8)18)21-14(22)6-4-1-2-5(3-4)7(6)15(21)23/h1-2,4-7H,3H2.
What are the key properties of 4-(4-bromo-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(4-bromo-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 390.13 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,3,5,6-tetrafluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 87492204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).