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

C25H26FN3O6 — CID 58187514

IUPACpropan-2-yl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate
SMILESCC(C)OC(=O)CC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C25H26FN3O6/c1-14(2)33-20(30)12-15-6-8-19(9-7-15)29-35-25-27-23(32)22-17(13-21(31)34-24(22)28-25)10-16-4-3-5-18(26)11-16/h3-5,11,13-15H,6-10,12H2,1-2H3,(H,27,28,32)/b29-19-
InChIKeyBFSVRKPVTONYHX-CEUNXORHSA-N
MW483.50 g/mol
LogP3.87
Rot. Bonds7

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

propan-2-yl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate (PubChem CID 58187514) has the molecular formula C25H26FN3O6 and a molecular weight of 483.50 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate
PubChem CID58187514
Molecular FormulaC25H26FN3O6
Molecular Weight483.50 g/mol
Exact Mass483.18
IUPAC Namepropan-2-yl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate
SMILESCC(C)OC(=O)CC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C25H26FN3O6/c1-14(2)33-20(30)12-15-6-8-19(9-7-15)29-35-25-27-23(32)22-17(13-21(31)34-24(22)28-25)10-16-4-3-5-18(26)11-16/h3-5,11,13-15H,6-10,12H2,1-2H3,(H,27,28,32)/b29-19-
InChIKeyBFSVRKPVTONYHX-CEUNXORHSA-N
XLogP3.87
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 53.87
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 propan-2-yl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate?
The IUPAC name of propan-2-yl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate (CID 58187514) is propan-2-yl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate?
The canonical SMILES for propan-2-yl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate is CC(C)OC(=O)CC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1.
What is the InChIKey of propan-2-yl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate?
The InChIKey is BFSVRKPVTONYHX-CEUNXORHSA-N. The full InChI is InChI=1S/C25H26FN3O6/c1-14(2)33-20(30)12-15-6-8-19(9-7-15)29-35-25-27-23(32)22-17(13-21(31)34-24(22)28-25)10-16-4-3-5-18(26)11-16/h3-5,11,13-15H,6-10,12H2,1-2H3,(H,27,28,32)/b29-19-.
What are the key properties of propan-2-yl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate?
propan-2-yl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate has a molecular weight of 483.50 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate is sourced from PubChem (CID 58187514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).