(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methyl 3-(trifluoromethyl)benzoate

C21H16F3NO3 — CID 4144924

IUPAC(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methyl 3-(trifluoromethyl)benzoate
SMILESO=C(OCc1cc2cccc3c2n(c1=O)CCC3)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3NO3/c22-21(23,24)17-8-2-6-15(11-17)20(27)28-12-16-10-14-5-1-4-13-7-3-9-25(18(13)14)19(16)26/h1-2,4-6,8,10-11H,3,7,9,12H2
InChIKeyWZCWYUQIHBWDBD-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.32
Rot. Bonds3

About (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methyl 3-(trifluoromethyl)benzoate

(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methyl 3-(trifluoromethyl)benzoate (PubChem CID 4144924) has the molecular formula C21H16F3NO3 and a molecular weight of 387.36 g/mol. Its IUPAC name is (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methyl 3-(trifluoromethyl)benzoate
PubChem CID4144924
Molecular FormulaC21H16F3NO3
Molecular Weight387.36 g/mol
Exact Mass387.11
IUPAC Name(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methyl 3-(trifluoromethyl)benzoate
SMILESO=C(OCc1cc2cccc3c2n(c1=O)CCC3)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3NO3/c22-21(23,24)17-8-2-6-15(11-17)20(27)28-12-16-10-14-5-1-4-13-7-3-9-25(18(13)14)19(16)26/h1-2,4-6,8,10-11H,3,7,9,12H2
InChIKeyWZCWYUQIHBWDBD-UHFFFAOYSA-N
XLogP4.32
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methyl 3-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methyl 3-(trifluoromethyl)benzoate?
The IUPAC name of (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methyl 3-(trifluoromethyl)benzoate (CID 4144924) is (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methyl 3-(trifluoromethyl)benzoate is O=C(OCc1cc2cccc3c2n(c1=O)CCC3)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methyl 3-(trifluoromethyl)benzoate?
The InChIKey is WZCWYUQIHBWDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO3/c22-21(23,24)17-8-2-6-15(11-17)20(27)28-12-16-10-14-5-1-4-13-7-3-9-25(18(13)14)19(16)26/h1-2,4-6,8,10-11H,3,7,9,12H2.
What are the key properties of (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methyl 3-(trifluoromethyl)benzoate?
(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methyl 3-(trifluoromethyl)benzoate has a molecular weight of 387.36 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)methyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 4144924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).