7-(3-fluoroanilino)isoquinoline-5,8-dione

C15H9FN2O2 — CID 15537869

IUPAC7-(3-fluoroanilino)isoquinoline-5,8-dione
SMILESO=C1C=C(Nc2cccc(F)c2)C(=O)c2cnccc21
InChIInChI=1S/C15H9FN2O2/c16-9-2-1-3-10(6-9)18-13-7-14(19)11-4-5-17-8-12(11)15(13)20/h1-8,18H
InChIKeyLLNIKPBPXDGIAL-UHFFFAOYSA-N
MW268.25 g/mol
LogP2.60
Rot. Bonds2

About 7-(3-fluoroanilino)isoquinoline-5,8-dione

7-(3-fluoroanilino)isoquinoline-5,8-dione (PubChem CID 15537869) has the molecular formula C15H9FN2O2 and a molecular weight of 268.25 g/mol. Its IUPAC name is 7-(3-fluoroanilino)isoquinoline-5,8-dione.

Molecular Properties

Compound Name7-(3-fluoroanilino)isoquinoline-5,8-dione
PubChem CID15537869
Molecular FormulaC15H9FN2O2
Molecular Weight268.25 g/mol
Exact Mass268.06
IUPAC Name7-(3-fluoroanilino)isoquinoline-5,8-dione
SMILESO=C1C=C(Nc2cccc(F)c2)C(=O)c2cnccc21
InChIInChI=1S/C15H9FN2O2/c16-9-2-1-3-10(6-9)18-13-7-14(19)11-4-5-17-8-12(11)15(13)20/h1-8,18H
InChIKeyLLNIKPBPXDGIAL-UHFFFAOYSA-N
XLogP2.60
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoroanilino)isoquinoline-5,8-dione?
The IUPAC name of 7-(3-fluoroanilino)isoquinoline-5,8-dione (CID 15537869) is 7-(3-fluoroanilino)isoquinoline-5,8-dione.
What is the SMILES notation for 7-(3-fluoroanilino)isoquinoline-5,8-dione?
The canonical SMILES for 7-(3-fluoroanilino)isoquinoline-5,8-dione is O=C1C=C(Nc2cccc(F)c2)C(=O)c2cnccc21.
What is the InChIKey of 7-(3-fluoroanilino)isoquinoline-5,8-dione?
The InChIKey is LLNIKPBPXDGIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O2/c16-9-2-1-3-10(6-9)18-13-7-14(19)11-4-5-17-8-12(11)15(13)20/h1-8,18H.
What are the key properties of 7-(3-fluoroanilino)isoquinoline-5,8-dione?
7-(3-fluoroanilino)isoquinoline-5,8-dione has a molecular weight of 268.25 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoroanilino)isoquinoline-5,8-dione is sourced from PubChem (CID 15537869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).