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

C26H27FN4O6 — CID 58925898

IUPACcyclopentyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate
SMILESO=C(NC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1)OC1CCCC1
InChIInChI=1S/C26H27FN4O6/c27-17-5-3-4-15(13-17)12-16-14-21(32)36-24-22(16)23(33)29-25(30-24)37-31-19-10-8-18(9-11-19)28-26(34)35-20-6-1-2-7-20/h3-5,13-14,18,20H,1-2,6-12H2,(H,28,34)(H,29,30,33)/b31-19-
InChIKeyIXQVCXJCIPAOLT-DXJNIWACSA-N
MW510.52 g/mol
LogP3.95
Rot. Bonds6

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

cyclopentyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate (PubChem CID 58925898) has the molecular formula C26H27FN4O6 and a molecular weight of 510.52 g/mol. Its IUPAC name is cyclopentyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate
PubChem CID58925898
Molecular FormulaC26H27FN4O6
Molecular Weight510.52 g/mol
Exact Mass510.19
IUPAC Namecyclopentyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate
SMILESO=C(NC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1)OC1CCCC1
InChIInChI=1S/C26H27FN4O6/c27-17-5-3-4-15(13-17)12-16-14-21(32)36-24-22(16)23(33)29-25(30-24)37-31-19-10-8-18(9-11-19)28-26(34)35-20-6-1-2-7-20/h3-5,13-14,18,20H,1-2,6-12H2,(H,28,34)(H,29,30,33)/b31-19-
InChIKeyIXQVCXJCIPAOLT-DXJNIWACSA-N
XLogP3.95
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate?
The IUPAC name of cyclopentyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate (CID 58925898) is cyclopentyl 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 cyclopentyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate?
The canonical SMILES for cyclopentyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate is O=C(NC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1)OC1CCCC1.
What is the InChIKey of cyclopentyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate?
The InChIKey is IXQVCXJCIPAOLT-DXJNIWACSA-N. The full InChI is InChI=1S/C26H27FN4O6/c27-17-5-3-4-15(13-17)12-16-14-21(32)36-24-22(16)23(33)29-25(30-24)37-31-19-10-8-18(9-11-19)28-26(34)35-20-6-1-2-7-20/h3-5,13-14,18,20H,1-2,6-12H2,(H,28,34)(H,29,30,33)/b31-19-.
What are the key properties of cyclopentyl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate?
cyclopentyl 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 510.52 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 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 58925898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).