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

C16H17F2N3O3 — CID 167282995

IUPAC1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-difluorophenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc(N3CCC(=O)NC3=O)c(F)c2F)CC1
InChIInChI=1S/C16H17F2N3O3/c17-14-11(20-6-3-10(9-22)4-7-20)1-2-12(15(14)18)21-8-5-13(23)19-16(21)24/h1-2,9-10H,3-8H2,(H,19,23,24)
InChIKeyLVNZQMMJYCVTAO-UHFFFAOYSA-N
MW337.33 g/mol
LogP1.83
Rot. Bonds3

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

1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-difluorophenyl]piperidine-4-carbaldehyde (PubChem CID 167282995) has the molecular formula C16H17F2N3O3 and a molecular weight of 337.33 g/mol. Its IUPAC name is 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-difluorophenyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-difluorophenyl]piperidine-4-carbaldehyde
PubChem CID167282995
Molecular FormulaC16H17F2N3O3
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-difluorophenyl]piperidine-4-carbaldehyde
SMILESO=CC1CCN(c2ccc(N3CCC(=O)NC3=O)c(F)c2F)CC1
InChIInChI=1S/C16H17F2N3O3/c17-14-11(20-6-3-10(9-22)4-7-20)1-2-12(15(14)18)21-8-5-13(23)19-16(21)24/h1-2,9-10H,3-8H2,(H,19,23,24)
InChIKeyLVNZQMMJYCVTAO-UHFFFAOYSA-N
XLogP1.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 51.83
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 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-difluorophenyl]piperidine-4-carbaldehyde?
The IUPAC name of 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-difluorophenyl]piperidine-4-carbaldehyde (CID 167282995) is 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-difluorophenyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-difluorophenyl]piperidine-4-carbaldehyde?
The canonical SMILES for 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-difluorophenyl]piperidine-4-carbaldehyde is O=CC1CCN(c2ccc(N3CCC(=O)NC3=O)c(F)c2F)CC1.
What is the InChIKey of 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-difluorophenyl]piperidine-4-carbaldehyde?
The InChIKey is LVNZQMMJYCVTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O3/c17-14-11(20-6-3-10(9-22)4-7-20)1-2-12(15(14)18)21-8-5-13(23)19-16(21)24/h1-2,9-10H,3-8H2,(H,19,23,24).
What are the key properties of 1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-difluorophenyl]piperidine-4-carbaldehyde?
1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2,3-difluorophenyl]piperidine-4-carbaldehyde has a molecular weight of 337.33 g/mol, XLogP of 1.83, 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)-2,3-difluorophenyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 167282995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).