ethyl 4-[2-(dimethylamino)ethylamino]-6-fluoroquinoline-3-carboxylate

C16H20FN3O2 — CID 732006

IUPACethyl 4-[2-(dimethylamino)ethylamino]-6-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1NCCN(C)C
InChIInChI=1S/C16H20FN3O2/c1-4-22-16(21)13-10-19-14-6-5-11(17)9-12(14)15(13)18-7-8-20(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyFOZQVNZYXQQWRT-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.52
Rot. Bonds6

About ethyl 4-[2-(dimethylamino)ethylamino]-6-fluoroquinoline-3-carboxylate

ethyl 4-[2-(dimethylamino)ethylamino]-6-fluoroquinoline-3-carboxylate (PubChem CID 732006) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is ethyl 4-[2-(dimethylamino)ethylamino]-6-fluoroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(dimethylamino)ethylamino]-6-fluoroquinoline-3-carboxylate
PubChem CID732006
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Nameethyl 4-[2-(dimethylamino)ethylamino]-6-fluoroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(F)cc2c1NCCN(C)C
InChIInChI=1S/C16H20FN3O2/c1-4-22-16(21)13-10-19-14-6-5-11(17)9-12(14)15(13)18-7-8-20(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyFOZQVNZYXQQWRT-UHFFFAOYSA-N
XLogP2.52
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(dimethylamino)ethylamino]-6-fluoroquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[2-(dimethylamino)ethylamino]-6-fluoroquinoline-3-carboxylate (CID 732006) is ethyl 4-[2-(dimethylamino)ethylamino]-6-fluoroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(dimethylamino)ethylamino]-6-fluoroquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(dimethylamino)ethylamino]-6-fluoroquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(F)cc2c1NCCN(C)C.
What is the InChIKey of ethyl 4-[2-(dimethylamino)ethylamino]-6-fluoroquinoline-3-carboxylate?
The InChIKey is FOZQVNZYXQQWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-4-22-16(21)13-10-19-14-6-5-11(17)9-12(14)15(13)18-7-8-20(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,18,19).
What are the key properties of ethyl 4-[2-(dimethylamino)ethylamino]-6-fluoroquinoline-3-carboxylate?
ethyl 4-[2-(dimethylamino)ethylamino]-6-fluoroquinoline-3-carboxylate has a molecular weight of 305.35 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(dimethylamino)ethylamino]-6-fluoroquinoline-3-carboxylate is sourced from PubChem (CID 732006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).