4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H13F3N2O2 — CID 68547703

IUPAC4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C19H13F3N2O2/c20-19(21,22)11-3-4-12-13(8-11)23-6-5-14(12)24-17(25)15-9-1-2-10(7-9)16(15)18(24)26/h1-6,8-10,15-16H,7H2
InChIKeyMLOZCHISMWQUQB-UHFFFAOYSA-N
MW358.32 g/mol
LogP3.57
Rot. Bonds1

About 4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 68547703) has the molecular formula C19H13F3N2O2 and a molecular weight of 358.32 g/mol. Its IUPAC name is 4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID68547703
Molecular FormulaC19H13F3N2O2
Molecular Weight358.32 g/mol
Exact Mass358.09
IUPAC Name4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1C2C3C=CC(C3)C2C(=O)N1c1ccnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C19H13F3N2O2/c20-19(21,22)11-3-4-12-13(8-11)23-6-5-14(12)24-17(25)15-9-1-2-10(7-9)16(15)18(24)26/h1-6,8-10,15-16H,7H2
InChIKeyMLOZCHISMWQUQB-UHFFFAOYSA-N
XLogP3.57
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 68547703) is 4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3)C2C(=O)N1c1ccnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is MLOZCHISMWQUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N2O2/c20-19(21,22)11-3-4-12-13(8-11)23-6-5-14(12)24-17(25)15-9-1-2-10(7-9)16(15)18(24)26/h1-6,8-10,15-16H,7H2.
What are the key properties of 4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 358.32 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 68547703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).