ethyl 2-[2-(3-fluoroanilino)-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate

C18H19FN4O4 — CID 83273594

IUPACethyl 2-[2-(3-fluoroanilino)-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
SMILESCCOC(=O)N1CCc2nn(CC(=O)Nc3cccc(F)c3)c(=O)cc2C1
InChIInChI=1S/C18H19FN4O4/c1-2-27-18(26)22-7-6-15-12(10-22)8-17(25)23(21-15)11-16(24)20-14-5-3-4-13(19)9-14/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,20,24)
InChIKeyJEBWVQBWNREIGL-UHFFFAOYSA-N
MW374.37 g/mol
LogP1.54
Rot. Bonds4

About ethyl 2-[2-(3-fluoroanilino)-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate

ethyl 2-[2-(3-fluoroanilino)-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate (PubChem CID 83273594) has the molecular formula C18H19FN4O4 and a molecular weight of 374.37 g/mol. Its IUPAC name is ethyl 2-[2-(3-fluoroanilino)-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(3-fluoroanilino)-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
PubChem CID83273594
Molecular FormulaC18H19FN4O4
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Nameethyl 2-[2-(3-fluoroanilino)-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
SMILESCCOC(=O)N1CCc2nn(CC(=O)Nc3cccc(F)c3)c(=O)cc2C1
InChIInChI=1S/C18H19FN4O4/c1-2-27-18(26)22-7-6-15-12(10-22)8-17(25)23(21-15)11-16(24)20-14-5-3-4-13(19)9-14/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,20,24)
InChIKeyJEBWVQBWNREIGL-UHFFFAOYSA-N
XLogP1.54
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-(3-fluoroanilino)-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-fluoroanilino)-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
The IUPAC name of ethyl 2-[2-(3-fluoroanilino)-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate (CID 83273594) is ethyl 2-[2-(3-fluoroanilino)-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate.
What is the SMILES notation for ethyl 2-[2-(3-fluoroanilino)-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
The canonical SMILES for ethyl 2-[2-(3-fluoroanilino)-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate is CCOC(=O)N1CCc2nn(CC(=O)Nc3cccc(F)c3)c(=O)cc2C1.
What is the InChIKey of ethyl 2-[2-(3-fluoroanilino)-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
The InChIKey is JEBWVQBWNREIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4/c1-2-27-18(26)22-7-6-15-12(10-22)8-17(25)23(21-15)11-16(24)20-14-5-3-4-13(19)9-14/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,20,24).
What are the key properties of ethyl 2-[2-(3-fluoroanilino)-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate?
ethyl 2-[2-(3-fluoroanilino)-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate has a molecular weight of 374.37 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-fluoroanilino)-2-oxoethyl]-3-oxo-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate is sourced from PubChem (CID 83273594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).