ethyl 3-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C24H23FN4O6 — CID 58925901

IUPACethyl 3-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(=NOc1nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]1)C2
InChIInChI=1S/C24H23FN4O6/c1-2-33-24(32)29-17-6-7-18(29)12-16(11-17)28-35-23-26-21(31)20-14(10-19(30)34-22(20)27-23)8-13-4-3-5-15(25)9-13/h3-5,9-10,17-18H,2,6-8,11-12H2,1H3,(H,26,27,31)
InChIKeyZQKNAMOMYRIMEI-UHFFFAOYSA-N
MW482.47 g/mol
LogP3.12
Rot. Bonds5

About ethyl 3-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58925901) has the molecular formula C24H23FN4O6 and a molecular weight of 482.47 g/mol. Its IUPAC name is ethyl 3-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58925901
Molecular FormulaC24H23FN4O6
Molecular Weight482.47 g/mol
Exact Mass482.16
IUPAC Nameethyl 3-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(=NOc1nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]1)C2
InChIInChI=1S/C24H23FN4O6/c1-2-33-24(32)29-17-6-7-18(29)12-16(11-17)28-35-23-26-21(31)20-14(10-19(30)34-22(20)27-23)8-13-4-3-5-15(25)9-13/h3-5,9-10,17-18H,2,6-8,11-12H2,1H3,(H,26,27,31)
InChIKeyZQKNAMOMYRIMEI-UHFFFAOYSA-N
XLogP3.12
TPSA127.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.47
LogP ≤ 53.12
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'}

Analyze ethyl 3-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58925901) is ethyl 3-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(=NOc1nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]1)C2.
What is the InChIKey of ethyl 3-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZQKNAMOMYRIMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O6/c1-2-33-24(32)29-17-6-7-18(29)12-16(11-17)28-35-23-26-21(31)20-14(10-19(30)34-22(20)27-23)8-13-4-3-5-15(25)9-13/h3-5,9-10,17-18H,2,6-8,11-12H2,1H3,(H,26,27,31).
What are the key properties of ethyl 3-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 482.47 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58925901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).