1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidine-4-carbaldehyde

C16H18FN3O3 — CID 166947260

IUPAC1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc(N3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C16H18FN3O3/c17-13-9-12(20-8-5-15(22)18-16(20)23)1-2-14(13)19-6-3-11(10-21)4-7-19/h1-2,9-11H,3-8H2,(H,18,22,23)
InChIKeyJSWDIOHRIBUGSI-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.69
Rot. Bonds3

About 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidine-4-carbaldehyde

1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidine-4-carbaldehyde (PubChem CID 166947260) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidine-4-carbaldehyde
PubChem CID166947260
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc(N3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C16H18FN3O3/c17-13-9-12(20-8-5-15(22)18-16(20)23)1-2-14(13)19-6-3-11(10-21)4-7-19/h1-2,9-11H,3-8H2,(H,18,22,23)
InChIKeyJSWDIOHRIBUGSI-UHFFFAOYSA-N
XLogP1.69
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidine-4-carbaldehyde (CID 166947260) is 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidine-4-carbaldehyde is O=CC1CCN(c2ccc(N3CCC(=O)NC3=O)cc2F)CC1.
What is the InChIKey of 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidine-4-carbaldehyde?
The InChIKey is JSWDIOHRIBUGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3/c17-13-9-12(20-8-5-15(22)18-16(20)23)1-2-14(13)19-6-3-11(10-21)4-7-19/h1-2,9-11H,3-8H2,(H,18,22,23).
What are the key properties of 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidine-4-carbaldehyde?
1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidine-4-carbaldehyde has a molecular weight of 319.34 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 166947260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).