7-(4-fluorobenzoyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one

C19H16FNO2 — CID 101484348

IUPAC7-(4-fluorobenzoyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
SMILESO=C(c1ccc(F)cc1)c1cc2c3c(c1)C(=O)CCN3CCC2
InChIInChI=1S/C19H16FNO2/c20-15-5-3-12(4-6-15)19(23)14-10-13-2-1-8-21-9-7-17(22)16(11-14)18(13)21/h3-6,10-11H,1-2,7-9H2
InChIKeyAXGHPXCTNYPVFZ-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.40
Rot. Bonds2

About 7-(4-fluorobenzoyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one

7-(4-fluorobenzoyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one (PubChem CID 101484348) has the molecular formula C19H16FNO2 and a molecular weight of 309.34 g/mol. Its IUPAC name is 7-(4-fluorobenzoyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one.

Molecular Properties

Compound Name7-(4-fluorobenzoyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
PubChem CID101484348
Molecular FormulaC19H16FNO2
Molecular Weight309.34 g/mol
Exact Mass309.12
IUPAC Name7-(4-fluorobenzoyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one
SMILESO=C(c1ccc(F)cc1)c1cc2c3c(c1)C(=O)CCN3CCC2
InChIInChI=1S/C19H16FNO2/c20-15-5-3-12(4-6-15)19(23)14-10-13-2-1-8-21-9-7-17(22)16(11-14)18(13)21/h3-6,10-11H,1-2,7-9H2
InChIKeyAXGHPXCTNYPVFZ-UHFFFAOYSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorobenzoyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
The IUPAC name of 7-(4-fluorobenzoyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one (CID 101484348) is 7-(4-fluorobenzoyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one.
What is the SMILES notation for 7-(4-fluorobenzoyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
The canonical SMILES for 7-(4-fluorobenzoyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one is O=C(c1ccc(F)cc1)c1cc2c3c(c1)C(=O)CCN3CCC2.
What is the InChIKey of 7-(4-fluorobenzoyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
The InChIKey is AXGHPXCTNYPVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO2/c20-15-5-3-12(4-6-15)19(23)14-10-13-2-1-8-21-9-7-17(22)16(11-14)18(13)21/h3-6,10-11H,1-2,7-9H2.
What are the key properties of 7-(4-fluorobenzoyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one?
7-(4-fluorobenzoyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one has a molecular weight of 309.34 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorobenzoyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-4-one is sourced from PubChem (CID 101484348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).