dimethyl (E)-2-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]but-2-enedioate

C15H15FN2O5 — CID 168567887

IUPACdimethyl (E)-2-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(F)c2c(c1)CCC(=O)N2)C(=O)OC
InChIInChI=1S/C15H15FN2O5/c1-22-13(20)7-11(15(21)23-2)17-9-5-8-3-4-12(19)18-14(8)10(16)6-9/h5-7,17H,3-4H2,1-2H3,(H,18,19)/b11-7+
InChIKeyLATSKJADNCKQJL-YRNVUSSQSA-N
MW322.29 g/mol
LogP1.35
Rot. Bonds4

About dimethyl (E)-2-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]but-2-enedioate

dimethyl (E)-2-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]but-2-enedioate (PubChem CID 168567887) has the molecular formula C15H15FN2O5 and a molecular weight of 322.29 g/mol. Its IUPAC name is dimethyl (E)-2-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]but-2-enedioate
PubChem CID168567887
Molecular FormulaC15H15FN2O5
Molecular Weight322.29 g/mol
Exact Mass322.10
IUPAC Namedimethyl (E)-2-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(F)c2c(c1)CCC(=O)N2)C(=O)OC
InChIInChI=1S/C15H15FN2O5/c1-22-13(20)7-11(15(21)23-2)17-9-5-8-3-4-12(19)18-14(8)10(16)6-9/h5-7,17H,3-4H2,1-2H3,(H,18,19)/b11-7+
InChIKeyLATSKJADNCKQJL-YRNVUSSQSA-N
XLogP1.35
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]but-2-enedioate (CID 168567887) is dimethyl (E)-2-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(F)c2c(c1)CCC(=O)N2)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]but-2-enedioate?
The InChIKey is LATSKJADNCKQJL-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H15FN2O5/c1-22-13(20)7-11(15(21)23-2)17-9-5-8-3-4-12(19)18-14(8)10(16)6-9/h5-7,17H,3-4H2,1-2H3,(H,18,19)/b11-7+.
What are the key properties of dimethyl (E)-2-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]but-2-enedioate has a molecular weight of 322.29 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(8-fluoro-2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]but-2-enedioate is sourced from PubChem (CID 168567887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).