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

C27H28FN3O6 — CID 58187305

IUPACcyclopentyl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate
SMILESO=C(CC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1)OC1CCCC1
InChIInChI=1S/C27H28FN3O6/c28-19-5-3-4-17(13-19)12-18-15-23(33)36-26-24(18)25(34)29-27(30-26)37-31-20-10-8-16(9-11-20)14-22(32)35-21-6-1-2-7-21/h3-5,13,15-16,21H,1-2,6-12,14H2,(H,29,30,34)/b31-20-
InChIKeyMERJXJWYNQRURC-GTWSWNCMSA-N
MW509.53 g/mol
LogP4.41
Rot. Bonds7

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

cyclopentyl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate (PubChem CID 58187305) has the molecular formula C27H28FN3O6 and a molecular weight of 509.53 g/mol. Its IUPAC name is cyclopentyl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate.

Molecular Properties

Compound Namecyclopentyl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate
PubChem CID58187305
Molecular FormulaC27H28FN3O6
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC Namecyclopentyl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate
SMILESO=C(CC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1)OC1CCCC1
InChIInChI=1S/C27H28FN3O6/c28-19-5-3-4-17(13-19)12-18-15-23(33)36-26-24(18)25(34)29-27(30-26)37-31-20-10-8-16(9-11-20)14-22(32)35-21-6-1-2-7-21/h3-5,13,15-16,21H,1-2,6-12,14H2,(H,29,30,34)/b31-20-
InChIKeyMERJXJWYNQRURC-GTWSWNCMSA-N
XLogP4.41
TPSA123.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.53
LogP ≤ 54.41
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 cyclopentyl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate?
The IUPAC name of cyclopentyl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate (CID 58187305) is cyclopentyl 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 cyclopentyl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate?
The canonical SMILES for cyclopentyl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate is O=C(CC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1)OC1CCCC1.
What is the InChIKey of cyclopentyl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate?
The InChIKey is MERJXJWYNQRURC-GTWSWNCMSA-N. The full InChI is InChI=1S/C27H28FN3O6/c28-19-5-3-4-17(13-19)12-18-15-23(33)36-26-24(18)25(34)29-27(30-26)37-31-20-10-8-16(9-11-20)14-22(32)35-21-6-1-2-7-21/h3-5,13,15-16,21H,1-2,6-12,14H2,(H,29,30,34)/b31-20-.
What are the key properties of cyclopentyl 2-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]acetate?
cyclopentyl 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 509.53 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 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 58187305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).