ethyl 4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate

C22H21FN4O6 — CID 58925955

IUPACethyl 4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C22H21FN4O6/c1-2-31-22(30)27-8-6-16(7-9-27)26-33-21-24-19(29)18-14(12-17(28)32-20(18)25-21)10-13-4-3-5-15(23)11-13/h3-5,11-12H,2,6-10H2,1H3,(H,24,25,29)
InChIKeyIWJCUJBUDBVROA-UHFFFAOYSA-N
MW456.43 g/mol
LogP2.59
Rot. Bonds5

About ethyl 4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate

ethyl 4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate (PubChem CID 58925955) has the molecular formula C22H21FN4O6 and a molecular weight of 456.43 g/mol. Its IUPAC name is ethyl 4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate
PubChem CID58925955
Molecular FormulaC22H21FN4O6
Molecular Weight456.43 g/mol
Exact Mass456.14
IUPAC Nameethyl 4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C22H21FN4O6/c1-2-31-22(30)27-8-6-16(7-9-27)26-33-21-24-19(29)18-14(12-17(28)32-20(18)25-21)10-13-4-3-5-15(23)11-13/h3-5,11-12H,2,6-10H2,1H3,(H,24,25,29)
InChIKeyIWJCUJBUDBVROA-UHFFFAOYSA-N
XLogP2.59
TPSA127.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate (CID 58925955) is ethyl 4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate is CCOC(=O)N1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1.
What is the InChIKey of ethyl 4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate?
The InChIKey is IWJCUJBUDBVROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O6/c1-2-31-22(30)27-8-6-16(7-9-27)26-33-21-24-19(29)18-14(12-17(28)32-20(18)25-21)10-13-4-3-5-15(23)11-13/h3-5,11-12H,2,6-10H2,1H3,(H,24,25,29).
What are the key properties of ethyl 4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate?
ethyl 4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate has a molecular weight of 456.43 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate is sourced from PubChem (CID 58925955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).