ethyl 8-fluoro-5-methyl-4-(prop-2-enylamino)quinoline-3-carboxylate

C16H17FN2O2 — CID 3739237

IUPACethyl 8-fluoro-5-methyl-4-(prop-2-enylamino)quinoline-3-carboxylate
SMILESC=CCNc1c(C(=O)OCC)cnc2c(F)ccc(C)c12
InChIInChI=1S/C16H17FN2O2/c1-4-8-18-14-11(16(20)21-5-2)9-19-15-12(17)7-6-10(3)13(14)15/h4,6-7,9H,1,5,8H2,2-3H3,(H,18,19)
InChIKeyMSVNGQOMAIJSRK-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.46
Rot. Bonds5

About ethyl 8-fluoro-5-methyl-4-(prop-2-enylamino)quinoline-3-carboxylate

ethyl 8-fluoro-5-methyl-4-(prop-2-enylamino)quinoline-3-carboxylate (PubChem CID 3739237) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is ethyl 8-fluoro-5-methyl-4-(prop-2-enylamino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-5-methyl-4-(prop-2-enylamino)quinoline-3-carboxylate
PubChem CID3739237
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Nameethyl 8-fluoro-5-methyl-4-(prop-2-enylamino)quinoline-3-carboxylate
SMILESC=CCNc1c(C(=O)OCC)cnc2c(F)ccc(C)c12
InChIInChI=1S/C16H17FN2O2/c1-4-8-18-14-11(16(20)21-5-2)9-19-15-12(17)7-6-10(3)13(14)15/h4,6-7,9H,1,5,8H2,2-3H3,(H,18,19)
InChIKeyMSVNGQOMAIJSRK-UHFFFAOYSA-N
XLogP3.46
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-5-methyl-4-(prop-2-enylamino)quinoline-3-carboxylate?
The IUPAC name of ethyl 8-fluoro-5-methyl-4-(prop-2-enylamino)quinoline-3-carboxylate (CID 3739237) is ethyl 8-fluoro-5-methyl-4-(prop-2-enylamino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-5-methyl-4-(prop-2-enylamino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-fluoro-5-methyl-4-(prop-2-enylamino)quinoline-3-carboxylate is C=CCNc1c(C(=O)OCC)cnc2c(F)ccc(C)c12.
What is the InChIKey of ethyl 8-fluoro-5-methyl-4-(prop-2-enylamino)quinoline-3-carboxylate?
The InChIKey is MSVNGQOMAIJSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-4-8-18-14-11(16(20)21-5-2)9-19-15-12(17)7-6-10(3)13(14)15/h4,6-7,9H,1,5,8H2,2-3H3,(H,18,19).
What are the key properties of ethyl 8-fluoro-5-methyl-4-(prop-2-enylamino)quinoline-3-carboxylate?
ethyl 8-fluoro-5-methyl-4-(prop-2-enylamino)quinoline-3-carboxylate has a molecular weight of 288.32 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-5-methyl-4-(prop-2-enylamino)quinoline-3-carboxylate is sourced from PubChem (CID 3739237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).