(5S)-5-fluoro-1-(2-oxopropyl)-1,3-diazinane-4,6-dione

C7H9FN2O3 — CID 915215

IUPAC(5S)-5-fluoro-1-(2-oxopropyl)-1,3-diazinane-4,6-dione
SMILESCC(=O)CN1CNC(=O)[C@H](F)C1=O
InChIInChI=1S/C7H9FN2O3/c1-4(11)2-10-3-9-6(12)5(8)7(10)13/h5H,2-3H2,1H3,(H,9,12)/t5-/m0/s1
InChIKeyBBKVLJSHCHEBRF-YFKPBYRVSA-N
MW188.16 g/mol
LogP-1.17
Rot. Bonds2

About (5S)-5-fluoro-1-(2-oxopropyl)-1,3-diazinane-4,6-dione

(5S)-5-fluoro-1-(2-oxopropyl)-1,3-diazinane-4,6-dione (PubChem CID 915215) has the molecular formula C7H9FN2O3 and a molecular weight of 188.16 g/mol. Its IUPAC name is (5S)-5-fluoro-1-(2-oxopropyl)-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5S)-5-fluoro-1-(2-oxopropyl)-1,3-diazinane-4,6-dione
PubChem CID915215
Molecular FormulaC7H9FN2O3
Molecular Weight188.16 g/mol
Exact Mass188.06
IUPAC Name(5S)-5-fluoro-1-(2-oxopropyl)-1,3-diazinane-4,6-dione
SMILESCC(=O)CN1CNC(=O)[C@H](F)C1=O
InChIInChI=1S/C7H9FN2O3/c1-4(11)2-10-3-9-6(12)5(8)7(10)13/h5H,2-3H2,1H3,(H,9,12)/t5-/m0/s1
InChIKeyBBKVLJSHCHEBRF-YFKPBYRVSA-N
XLogP-1.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.16
LogP ≤ 5-1.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (5S)-5-fluoro-1-(2-oxopropyl)-1,3-diazinane-4,6-dione?
The IUPAC name of (5S)-5-fluoro-1-(2-oxopropyl)-1,3-diazinane-4,6-dione (CID 915215) is (5S)-5-fluoro-1-(2-oxopropyl)-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5S)-5-fluoro-1-(2-oxopropyl)-1,3-diazinane-4,6-dione?
The canonical SMILES for (5S)-5-fluoro-1-(2-oxopropyl)-1,3-diazinane-4,6-dione is CC(=O)CN1CNC(=O)[C@H](F)C1=O.
What is the InChIKey of (5S)-5-fluoro-1-(2-oxopropyl)-1,3-diazinane-4,6-dione?
The InChIKey is BBKVLJSHCHEBRF-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H9FN2O3/c1-4(11)2-10-3-9-6(12)5(8)7(10)13/h5H,2-3H2,1H3,(H,9,12)/t5-/m0/s1.
What are the key properties of (5S)-5-fluoro-1-(2-oxopropyl)-1,3-diazinane-4,6-dione?
(5S)-5-fluoro-1-(2-oxopropyl)-1,3-diazinane-4,6-dione has a molecular weight of 188.16 g/mol, XLogP of -1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-fluoro-1-(2-oxopropyl)-1,3-diazinane-4,6-dione is sourced from PubChem (CID 915215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).