2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]acetaldehyde

C17H20FN3O3 — CID 166522016

IUPAC2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]acetaldehyde
SMILESO=CCC1CCN(c2ccc(N3CCC(=O)NC3=O)c(F)c2)CC1
InChIInChI=1S/C17H20FN3O3/c18-14-11-13(20-7-3-12(4-8-20)6-10-22)1-2-15(14)21-9-5-16(23)19-17(21)24/h1-2,10-12H,3-9H2,(H,19,23,24)
InChIKeyDEWHPEFBNRXRJS-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.08
Rot. Bonds4

About 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]acetaldehyde

2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]acetaldehyde (PubChem CID 166522016) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]acetaldehyde
PubChem CID166522016
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]acetaldehyde
SMILESO=CCC1CCN(c2ccc(N3CCC(=O)NC3=O)c(F)c2)CC1
InChIInChI=1S/C17H20FN3O3/c18-14-11-13(20-7-3-12(4-8-20)6-10-22)1-2-15(14)21-9-5-16(23)19-17(21)24/h1-2,10-12H,3-9H2,(H,19,23,24)
InChIKeyDEWHPEFBNRXRJS-UHFFFAOYSA-N
XLogP2.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]acetaldehyde?
The IUPAC name of 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]acetaldehyde (CID 166522016) is 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]acetaldehyde.
What is the SMILES notation for 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]acetaldehyde?
The canonical SMILES for 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]acetaldehyde is O=CCC1CCN(c2ccc(N3CCC(=O)NC3=O)c(F)c2)CC1.
What is the InChIKey of 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]acetaldehyde?
The InChIKey is DEWHPEFBNRXRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3/c18-14-11-13(20-7-3-12(4-8-20)6-10-22)1-2-15(14)21-9-5-16(23)19-17(21)24/h1-2,10-12H,3-9H2,(H,19,23,24).
What are the key properties of 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]acetaldehyde?
2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]acetaldehyde has a molecular weight of 333.36 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-fluorophenyl]piperidin-4-yl]acetaldehyde is sourced from PubChem (CID 166522016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).