6-amino-1-(4-fluorophenyl)-3,3-dimethylquinoline-2,4-dione

C17H15FN2O2 — CID 66789488

IUPAC6-amino-1-(4-fluorophenyl)-3,3-dimethylquinoline-2,4-dione
SMILESCC1(C)C(=O)c2cc(N)ccc2N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C17H15FN2O2/c1-17(2)15(21)13-9-11(19)5-8-14(13)20(16(17)22)12-6-3-10(18)4-7-12/h3-9H,19H2,1-2H3
InChIKeyFBWPRBWTSGTDQS-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.30
Rot. Bonds1

About 6-amino-1-(4-fluorophenyl)-3,3-dimethylquinoline-2,4-dione

6-amino-1-(4-fluorophenyl)-3,3-dimethylquinoline-2,4-dione (PubChem CID 66789488) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is 6-amino-1-(4-fluorophenyl)-3,3-dimethylquinoline-2,4-dione.

Molecular Properties

Compound Name6-amino-1-(4-fluorophenyl)-3,3-dimethylquinoline-2,4-dione
PubChem CID66789488
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC Name6-amino-1-(4-fluorophenyl)-3,3-dimethylquinoline-2,4-dione
SMILESCC1(C)C(=O)c2cc(N)ccc2N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C17H15FN2O2/c1-17(2)15(21)13-9-11(19)5-8-14(13)20(16(17)22)12-6-3-10(18)4-7-12/h3-9H,19H2,1-2H3
InChIKeyFBWPRBWTSGTDQS-UHFFFAOYSA-N
XLogP3.30
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(4-fluorophenyl)-3,3-dimethylquinoline-2,4-dione?
The IUPAC name of 6-amino-1-(4-fluorophenyl)-3,3-dimethylquinoline-2,4-dione (CID 66789488) is 6-amino-1-(4-fluorophenyl)-3,3-dimethylquinoline-2,4-dione.
What is the SMILES notation for 6-amino-1-(4-fluorophenyl)-3,3-dimethylquinoline-2,4-dione?
The canonical SMILES for 6-amino-1-(4-fluorophenyl)-3,3-dimethylquinoline-2,4-dione is CC1(C)C(=O)c2cc(N)ccc2N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 6-amino-1-(4-fluorophenyl)-3,3-dimethylquinoline-2,4-dione?
The InChIKey is FBWPRBWTSGTDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2/c1-17(2)15(21)13-9-11(19)5-8-14(13)20(16(17)22)12-6-3-10(18)4-7-12/h3-9H,19H2,1-2H3.
What are the key properties of 6-amino-1-(4-fluorophenyl)-3,3-dimethylquinoline-2,4-dione?
6-amino-1-(4-fluorophenyl)-3,3-dimethylquinoline-2,4-dione has a molecular weight of 298.32 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(4-fluorophenyl)-3,3-dimethylquinoline-2,4-dione is sourced from PubChem (CID 66789488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).