5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-diazinane-2,4,6-trione

C12H18FN3O3 — CID 114517133

IUPAC5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESCN1CCC(CCN2C(=O)NC(=O)C(F)C2=O)CC1
InChIInChI=1S/C12H18FN3O3/c1-15-5-2-8(3-6-15)4-7-16-11(18)9(13)10(17)14-12(16)19/h8-9H,2-7H2,1H3,(H,14,17,19)
InChIKeyVUODGZYODWPCTD-UHFFFAOYSA-N
MW271.29 g/mol
LogP0.13
Rot. Bonds3

About 5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-diazinane-2,4,6-trione

5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 114517133) has the molecular formula C12H18FN3O3 and a molecular weight of 271.29 g/mol. Its IUPAC name is 5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-diazinane-2,4,6-trione
PubChem CID114517133
Molecular FormulaC12H18FN3O3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Name5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-diazinane-2,4,6-trione
SMILESCN1CCC(CCN2C(=O)NC(=O)C(F)C2=O)CC1
InChIInChI=1S/C12H18FN3O3/c1-15-5-2-8(3-6-15)4-7-16-11(18)9(13)10(17)14-12(16)19/h8-9H,2-7H2,1H3,(H,14,17,19)
InChIKeyVUODGZYODWPCTD-UHFFFAOYSA-N
XLogP0.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-diazinane-2,4,6-trione (CID 114517133) is 5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-diazinane-2,4,6-trione is CN1CCC(CCN2C(=O)NC(=O)C(F)C2=O)CC1.
What is the InChIKey of 5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is VUODGZYODWPCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3/c1-15-5-2-8(3-6-15)4-7-16-11(18)9(13)10(17)14-12(16)19/h8-9H,2-7H2,1H3,(H,14,17,19).
What are the key properties of 5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-diazinane-2,4,6-trione?
5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 271.29 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 114517133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).