ethyl 2-[[2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetyl]amino]benzoate

C22H20FN5O5 — CID 16898132

IUPACethyl 2-[[2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1
InChIInChI=1S/C22H20FN5O5/c1-2-33-21(32)16-5-3-4-6-17(16)24-18(29)13-28-20(31)19(30)27-12-11-26(22(27)25-28)15-9-7-14(23)8-10-15/h3-10H,2,11-13H2,1H3,(H,24,29)
InChIKeyCMOMWHPJACIDJV-UHFFFAOYSA-N
MW453.43 g/mol
LogP1.51
Rot. Bonds6

About ethyl 2-[[2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetyl]amino]benzoate

ethyl 2-[[2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetyl]amino]benzoate (PubChem CID 16898132) has the molecular formula C22H20FN5O5 and a molecular weight of 453.43 g/mol. Its IUPAC name is ethyl 2-[[2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetyl]amino]benzoate
PubChem CID16898132
Molecular FormulaC22H20FN5O5
Molecular Weight453.43 g/mol
Exact Mass453.14
IUPAC Nameethyl 2-[[2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1
InChIInChI=1S/C22H20FN5O5/c1-2-33-21(32)16-5-3-4-6-17(16)24-18(29)13-28-20(31)19(30)27-12-11-26(22(27)25-28)15-9-7-14(23)8-10-15/h3-10H,2,11-13H2,1H3,(H,24,29)
InChIKeyCMOMWHPJACIDJV-UHFFFAOYSA-N
XLogP1.51
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.43
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetyl]amino]benzoate (CID 16898132) is ethyl 2-[[2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1nc2n(c(=O)c1=O)CCN2c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetyl]amino]benzoate?
The InChIKey is CMOMWHPJACIDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O5/c1-2-33-21(32)16-5-3-4-6-17(16)24-18(29)13-28-20(31)19(30)27-12-11-26(22(27)25-28)15-9-7-14(23)8-10-15/h3-10H,2,11-13H2,1H3,(H,24,29).
What are the key properties of ethyl 2-[[2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetyl]amino]benzoate?
ethyl 2-[[2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetyl]amino]benzoate has a molecular weight of 453.43 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[8-(4-fluorophenyl)-3,4-dioxo-6,7-dihydroimidazo[2,1-c][1,2,4]triazin-2-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16898132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).