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

C24H25FN4O6 — CID 58925964

IUPACpropan-2-yl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate
SMILESCC(C)OC(=O)NC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C24H25FN4O6/c1-13(2)33-24(32)26-17-6-8-18(9-7-17)29-35-23-27-21(31)20-15(12-19(30)34-22(20)28-23)10-14-4-3-5-16(25)11-14/h3-5,11-13,17H,6-10H2,1-2H3,(H,26,32)(H,27,28,31)/b29-18-
InChIKeyPPWLYGKOEMHPEY-MIXAMLLLSA-N
MW484.48 g/mol
LogP3.42
Rot. Bonds6

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

propan-2-yl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate (PubChem CID 58925964) has the molecular formula C24H25FN4O6 and a molecular weight of 484.48 g/mol. Its IUPAC name is propan-2-yl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate
PubChem CID58925964
Molecular FormulaC24H25FN4O6
Molecular Weight484.48 g/mol
Exact Mass484.18
IUPAC Namepropan-2-yl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate
SMILESCC(C)OC(=O)NC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1
InChIInChI=1S/C24H25FN4O6/c1-13(2)33-24(32)26-17-6-8-18(9-7-17)29-35-23-27-21(31)20-15(12-19(30)34-22(20)28-23)10-14-4-3-5-16(25)11-14/h3-5,11-13,17H,6-10H2,1-2H3,(H,26,32)(H,27,28,31)/b29-18-
InChIKeyPPWLYGKOEMHPEY-MIXAMLLLSA-N
XLogP3.42
TPSA135.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 53.42
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 propan-2-yl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate (CID 58925964) is propan-2-yl 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 propan-2-yl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate is CC(C)OC(=O)NC1CCC(=NOc2nc3oc(=O)cc(Cc4cccc(F)c4)c3c(=O)[nH]2)CC1.
What is the InChIKey of propan-2-yl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate?
The InChIKey is PPWLYGKOEMHPEY-MIXAMLLLSA-N. The full InChI is InChI=1S/C24H25FN4O6/c1-13(2)33-24(32)26-17-6-8-18(9-7-17)29-35-23-27-21(31)20-15(12-19(30)34-22(20)28-23)10-14-4-3-5-16(25)11-14/h3-5,11-13,17H,6-10H2,1-2H3,(H,26,32)(H,27,28,31)/b29-18-.
What are the key properties of propan-2-yl N-[4-[[5-[(3-fluorophenyl)methyl]-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl]oxyimino]cyclohexyl]carbamate?
propan-2-yl 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 484.48 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 58925964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).