ethyl 2-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate

C21H18FN3O4 — CID 42161938

IUPACethyl 2-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(=O)n(Cc2cccc(F)c2)n1
InChIInChI=1S/C21H18FN3O4/c1-2-29-21(28)16-8-3-4-9-17(16)23-20(27)18-10-11-19(26)25(24-18)13-14-6-5-7-15(22)12-14/h3-12H,2,13H2,1H3,(H,23,27)
InChIKeyRKSUEAHCWLHWMG-UHFFFAOYSA-N
MW395.39 g/mol
LogP2.86
Rot. Bonds6

About ethyl 2-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate

ethyl 2-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate (PubChem CID 42161938) has the molecular formula C21H18FN3O4 and a molecular weight of 395.39 g/mol. Its IUPAC name is ethyl 2-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate
PubChem CID42161938
Molecular FormulaC21H18FN3O4
Molecular Weight395.39 g/mol
Exact Mass395.13
IUPAC Nameethyl 2-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1ccc(=O)n(Cc2cccc(F)c2)n1
InChIInChI=1S/C21H18FN3O4/c1-2-29-21(28)16-8-3-4-9-17(16)23-20(27)18-10-11-19(26)25(24-18)13-14-6-5-7-15(22)12-14/h3-12H,2,13H2,1H3,(H,23,27)
InChIKeyRKSUEAHCWLHWMG-UHFFFAOYSA-N
XLogP2.86
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate (CID 42161938) is ethyl 2-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1ccc(=O)n(Cc2cccc(F)c2)n1.
What is the InChIKey of ethyl 2-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate?
The InChIKey is RKSUEAHCWLHWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O4/c1-2-29-21(28)16-8-3-4-9-17(16)23-20(27)18-10-11-19(26)25(24-18)13-14-6-5-7-15(22)12-14/h3-12H,2,13H2,1H3,(H,23,27).
What are the key properties of ethyl 2-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate?
ethyl 2-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate has a molecular weight of 395.39 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(3-fluorophenyl)methyl]-6-oxopyridazine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 42161938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).