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

C18H22FN3O4 — CID 175428525

IUPAC[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl] propanoate
SMILESCCC(=O)OC1CCN(c2ccc(N3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C18H22FN3O4/c1-2-17(24)26-13-5-8-21(9-6-13)15-4-3-12(11-14(15)19)22-10-7-16(23)20-18(22)25/h3-4,11,13H,2,5-10H2,1H3,(H,20,23,25)
InChIKeyYKOZMVLQYRKJMG-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.19
Rot. Bonds4

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

[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl] propanoate (PubChem CID 175428525) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl] propanoate.

Molecular Properties

Compound Name[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl] propanoate
PubChem CID175428525
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl] propanoate
SMILESCCC(=O)OC1CCN(c2ccc(N3CCC(=O)NC3=O)cc2F)CC1
InChIInChI=1S/C18H22FN3O4/c1-2-17(24)26-13-5-8-21(9-6-13)15-4-3-12(11-14(15)19)22-10-7-16(23)20-18(22)25/h3-4,11,13H,2,5-10H2,1H3,(H,20,23,25)
InChIKeyYKOZMVLQYRKJMG-UHFFFAOYSA-N
XLogP2.19
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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]piperidin-4-yl] propanoate?
The IUPAC name of [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl] propanoate (CID 175428525) is [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl] propanoate.
What is the SMILES notation for [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl] propanoate?
The canonical SMILES for [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl] propanoate is CCC(=O)OC1CCN(c2ccc(N3CCC(=O)NC3=O)cc2F)CC1.
What is the InChIKey of [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl] propanoate?
The InChIKey is YKOZMVLQYRKJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-2-17(24)26-13-5-8-21(9-6-13)15-4-3-12(11-14(15)19)22-10-7-16(23)20-18(22)25/h3-4,11,13H,2,5-10H2,1H3,(H,20,23,25).
What are the key properties of [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl] propanoate?
[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl] propanoate has a molecular weight of 363.39 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl] propanoate is sourced from PubChem (CID 175428525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).