cyclopentyl 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

C27H27FN4O6 — CID 59389530

IUPACcyclopentyl 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
SMILESO=C(OC1CCCC1)N1C2CCC1CC(=NOc1nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]1)C2
InChIInChI=1S/C27H27FN4O6/c28-17-5-3-4-15(11-17)10-16-12-22(33)37-25-23(16)24(34)29-26(30-25)38-31-18-13-19-8-9-20(14-18)32(19)27(35)36-21-6-1-2-7-21/h3-5,11-12,19-21H,1-2,6-10,13-14H2,(H,29,30,34)
InChIKeyWYIBSTKNNKIDOX-UHFFFAOYSA-N
MW522.53 g/mol
LogP4.05
Rot. Bonds5

About cyclopentyl 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

cyclopentyl 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 59389530) has the molecular formula C27H27FN4O6 and a molecular weight of 522.53 g/mol. Its IUPAC name is cyclopentyl 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 Namecyclopentyl 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 CID59389530
Molecular FormulaC27H27FN4O6
Molecular Weight522.53 g/mol
Exact Mass522.19
IUPAC Namecyclopentyl 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
SMILESO=C(OC1CCCC1)N1C2CCC1CC(=NOc1nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]1)C2
InChIInChI=1S/C27H27FN4O6/c28-17-5-3-4-15(11-17)10-16-12-22(33)37-25-23(16)24(34)29-26(30-25)38-31-18-13-19-8-9-20(14-18)32(19)27(35)36-21-6-1-2-7-21/h3-5,11-12,19-21H,1-2,6-10,13-14H2,(H,29,30,34)
InChIKeyWYIBSTKNNKIDOX-UHFFFAOYSA-N
XLogP4.05
TPSA127.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.05
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 cyclopentyl 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 cyclopentyl 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 cyclopentyl 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 59389530) is cyclopentyl 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 cyclopentyl 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 cyclopentyl 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 O=C(OC1CCCC1)N1C2CCC1CC(=NOc1nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]1)C2.
What is the InChIKey of cyclopentyl 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 WYIBSTKNNKIDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O6/c28-17-5-3-4-15(11-17)10-16-12-22(33)37-25-23(16)24(34)29-26(30-25)38-31-18-13-19-8-9-20(14-18)32(19)27(35)36-21-6-1-2-7-21/h3-5,11-12,19-21H,1-2,6-10,13-14H2,(H,29,30,34).
What are the key properties of cyclopentyl 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?
cyclopentyl 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 522.53 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 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 59389530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).