4-fluoro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione

C16H7FO3 — CID 54456647

IUPAC4-fluoro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
SMILESO=C1OC(=O)c2cc3ccc(F)cc3c3cccc1c23
InChIInChI=1S/C16H7FO3/c17-9-5-4-8-6-13-14-10(12(8)7-9)2-1-3-11(14)15(18)20-16(13)19/h1-7H
InChIKeyWYQQYQKWHHGIGR-UHFFFAOYSA-N
MW266.23 g/mol
LogP3.44
Rot. Bonds

About 4-fluoro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione

4-fluoro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione (PubChem CID 54456647) has the molecular formula C16H7FO3 and a molecular weight of 266.23 g/mol. Its IUPAC name is 4-fluoro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione.

Molecular Properties

Compound Name4-fluoro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
PubChem CID54456647
Molecular FormulaC16H7FO3
Molecular Weight266.23 g/mol
Exact Mass266.04
IUPAC Name4-fluoro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
SMILESO=C1OC(=O)c2cc3ccc(F)cc3c3cccc1c23
InChIInChI=1S/C16H7FO3/c17-9-5-4-8-6-13-14-10(12(8)7-9)2-1-3-11(14)15(18)20-16(13)19/h1-7H
InChIKeyWYQQYQKWHHGIGR-UHFFFAOYSA-N
XLogP3.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The IUPAC name of 4-fluoro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione (CID 54456647) is 4-fluoro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione.
What is the SMILES notation for 4-fluoro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The canonical SMILES for 4-fluoro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione is O=C1OC(=O)c2cc3ccc(F)cc3c3cccc1c23.
What is the InChIKey of 4-fluoro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
The InChIKey is WYQQYQKWHHGIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7FO3/c17-9-5-4-8-6-13-14-10(12(8)7-9)2-1-3-11(14)15(18)20-16(13)19/h1-7H.
What are the key properties of 4-fluoro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione?
4-fluoro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione has a molecular weight of 266.23 g/mol, XLogP of 3.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione is sourced from PubChem (CID 54456647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).