1-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione

C14H15FN2O4 — CID 114841220

IUPAC1-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(N2C(=O)NC(=O)C(C(C)C)C2=O)ccc1F
InChIInChI=1S/C14H15FN2O4/c1-7(2)11-12(18)16-14(20)17(13(11)19)8-4-5-9(15)10(6-8)21-3/h4-7,11H,1-3H3,(H,16,18,20)
InChIKeyXDWSTGZDXMBUGI-UHFFFAOYSA-N
MW294.28 g/mol
LogP1.69
Rot. Bonds3

About 1-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione

1-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione (PubChem CID 114841220) has the molecular formula C14H15FN2O4 and a molecular weight of 294.28 g/mol. Its IUPAC name is 1-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
PubChem CID114841220
Molecular FormulaC14H15FN2O4
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name1-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(N2C(=O)NC(=O)C(C(C)C)C2=O)ccc1F
InChIInChI=1S/C14H15FN2O4/c1-7(2)11-12(18)16-14(20)17(13(11)19)8-4-5-9(15)10(6-8)21-3/h4-7,11H,1-3H3,(H,16,18,20)
InChIKeyXDWSTGZDXMBUGI-UHFFFAOYSA-N
XLogP1.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 51.69
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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Related Compounds

1-(4-ethoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 115946079
5-propan-2-yl-1-thiophen-3-yl-1,3-diazinane-2,4,6-trione
CID 112601168
1-(2-bromo-4,6-difluorophenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 115946681
3-butan-2-yl-1-(4-fluoro-3-methoxyphenyl)piperazine-2,5-dione
CID 114840990
3,6-diethyl-1-(4-fluoro-3-methoxyphenyl)piperazine-2,5-dione
CID 114840985
6-ethyl-1-(4-fluoro-3-methoxyphenyl)-3,3-dimethylpiperazine-2,5-dione
CID 114841009
5-ethyl-1-(4-fluoro-3-methoxyphenyl)-2-propan-2-ylpiperazine
CID 114840927
1-(3,4-difluorophenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115945757
1-(4-fluoro-3-methoxyphenyl)-6-methyl-3-propylpiperazine-2,5-dione
CID 114840981
1-(3-chloro-4-methoxyphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115946400
6-chloro-3-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
CID 114841229
1-(4-fluoro-3-methoxyphenyl)-2-propan-2-yl-5-propylpiperazine
CID 114840951

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione (CID 114841220) is 1-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione is COc1cc(N2C(=O)NC(=O)C(C(C)C)C2=O)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is XDWSTGZDXMBUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O4/c1-7(2)11-12(18)16-14(20)17(13(11)19)8-4-5-9(15)10(6-8)21-3/h4-7,11H,1-3H3,(H,16,18,20).
What are the key properties of 1-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione?
1-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 294.28 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methoxyphenyl)-5-propan-2-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 114841220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).