ethyl 6-fluoro-4-(pyridin-3-ylmethylamino)quinoline-3-carboxylate

C18H16FN3O2 — CID 732005

IUPACethyl 6-fluoro-4-(pyridin-3-ylmethylamino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1NCc1cccnc1
InChIInChI=1S/C18H16FN3O2/c1-2-24-18(23)15-11-21-16-6-5-13(19)8-14(16)17(15)22-10-12-4-3-7-20-9-12/h3-9,11H,2,10H2,1H3,(H,21,22)
InChIKeyZFPCYCXFSYZDNX-UHFFFAOYSA-N
MW325.34 g/mol
LogP3.56
Rot. Bonds5

About ethyl 6-fluoro-4-(pyridin-3-ylmethylamino)quinoline-3-carboxylate

ethyl 6-fluoro-4-(pyridin-3-ylmethylamino)quinoline-3-carboxylate (PubChem CID 732005) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is ethyl 6-fluoro-4-(pyridin-3-ylmethylamino)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-4-(pyridin-3-ylmethylamino)quinoline-3-carboxylate
PubChem CID732005
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Nameethyl 6-fluoro-4-(pyridin-3-ylmethylamino)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1NCc1cccnc1
InChIInChI=1S/C18H16FN3O2/c1-2-24-18(23)15-11-21-16-6-5-13(19)8-14(16)17(15)22-10-12-4-3-7-20-9-12/h3-9,11H,2,10H2,1H3,(H,21,22)
InChIKeyZFPCYCXFSYZDNX-UHFFFAOYSA-N
XLogP3.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-4-(pyridin-3-ylmethylamino)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-4-(pyridin-3-ylmethylamino)quinoline-3-carboxylate (CID 732005) is ethyl 6-fluoro-4-(pyridin-3-ylmethylamino)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-4-(pyridin-3-ylmethylamino)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-4-(pyridin-3-ylmethylamino)quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(F)cc2c1NCc1cccnc1.
What is the InChIKey of ethyl 6-fluoro-4-(pyridin-3-ylmethylamino)quinoline-3-carboxylate?
The InChIKey is ZFPCYCXFSYZDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2/c1-2-24-18(23)15-11-21-16-6-5-13(19)8-14(16)17(15)22-10-12-4-3-7-20-9-12/h3-9,11H,2,10H2,1H3,(H,21,22).
What are the key properties of ethyl 6-fluoro-4-(pyridin-3-ylmethylamino)quinoline-3-carboxylate?
ethyl 6-fluoro-4-(pyridin-3-ylmethylamino)quinoline-3-carboxylate has a molecular weight of 325.34 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-4-(pyridin-3-ylmethylamino)quinoline-3-carboxylate is sourced from PubChem (CID 732005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).