ethyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate

C23H23FN4O6 — CID 58925913

IUPACethyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C23H23FN4O6/c1-2-32-23(31)25-16-6-8-17(9-7-16)28-34-22-26-20(30)19-14(12-18(29)33-21(19)27-22)10-13-4-3-5-15(24)11-13/h3-5,11-12,16H,2,6-10H2,1H3,(H,25,31)(H,26,27,30)/b28-17-
InChIKeyFNPUONXGYXBDRK-QRQIAZFYSA-N
MW470.46 g/mol
LogP3.03
Rot. Bonds6

About ethyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate

ethyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate (PubChem CID 58925913) has the molecular formula C23H23FN4O6 and a molecular weight of 470.46 g/mol. Its IUPAC name is ethyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate
PubChem CID58925913
Molecular FormulaC23H23FN4O6
Molecular Weight470.46 g/mol
Exact Mass470.16
IUPAC Nameethyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate
SMILESCCOC(=O)NC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C23H23FN4O6/c1-2-32-23(31)25-16-6-8-17(9-7-16)28-34-22-26-20(30)19-14(12-18(29)33-21(19)27-22)10-13-4-3-5-15(24)11-13/h3-5,11-12,16H,2,6-10H2,1H3,(H,25,31)(H,26,27,30)/b28-17-
InChIKeyFNPUONXGYXBDRK-QRQIAZFYSA-N
XLogP3.03
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.03
H-Bond Donors ≤ 52
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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Related Compounds

2-[[4-(1,1-difluoroethyl)cyclohexylidene]amino]oxy-5-(4,4,4-trifluorobutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione;ethyl N-[4-[[5-(4-cyclopropylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate
CID 123967655
5-butyl-2-[(4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;5-butyl-2-(spiro[2.5]octan-6-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione;ethyl N-[4-[[5-(2-cyclopentylethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate;ethyl 4-[[5-(4,4-dimethylpentyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]piperidine-1-carboxylate;ethyl N-[4-[[5-(3-methylbutyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate;2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-5-(3-methylbutyl)-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 123174108
ethyl 3-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 24742505
ethyl N-[[5-(2-cyclopropylethyl)-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxy]carbamate
CID 59304692
cyclopentyl 2-[4-[(4,7-dioxo-5-pentyl-3H-pyrano[2,3-d]pyrimidin-2-yl)oxyimino]cyclohexyl]acetate
CID 58187556
5-(2-cyclobutylethyl)-2-[(4-fluoro-4-methylcyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 143517307
ethyl N-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]carbamate
CID 47906774
5-(4-cyclopropylbutyl)-2-[(4,4-difluorocyclohexylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 58925952
5-butyl-2-[(E)-(2-phenyloxan-4-ylidene)amino]oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 59389443
2-[(3,5-difluorophenyl)methoxy]-5-ethyl-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 59304909
ethyl N-[(5-hexyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxy]carbamate
CID 59304770
5-ethyl-2-phenylmethoxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
CID 57397199

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate?
The IUPAC name of ethyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate (CID 58925913) is ethyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate.
What is the SMILES notation for ethyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate?
The canonical SMILES for ethyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate is CCOC(=O)NC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1.
What is the InChIKey of ethyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate?
The InChIKey is FNPUONXGYXBDRK-QRQIAZFYSA-N. The full InChI is InChI=1S/C23H23FN4O6/c1-2-32-23(31)25-16-6-8-17(9-7-16)28-34-22-26-20(30)19-14(12-18(29)33-21(19)27-22)10-13-4-3-5-15(24)11-13/h3-5,11-12,16H,2,6-10H2,1H3,(H,25,31)(H,26,27,30)/b28-17-.
What are the key properties of ethyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate?
ethyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate has a molecular weight of 470.46 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate is sourced from PubChem (CID 58925913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).