1-benzyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione

C21H20FN3O3 — CID 7461027

IUPAC1-benzyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\Cc1ccc(F)cc1)C1C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H20FN3O3/c1-2-17(23-12-14-8-10-16(22)11-9-14)18-19(26)24-21(28)25(20(18)27)13-15-6-4-3-5-7-15/h3-11,18H,2,12-13H2,1H3,(H,24,26,28)/b23-17+
InChIKeyIOBFRWZGWFMNHG-HAVVHWLPSA-N
MW381.41 g/mol
LogP3.07
Rot. Bonds6

About 1-benzyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione

1-benzyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461027) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is 1-benzyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-benzyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461027
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name1-benzyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCC/C(=N\Cc1ccc(F)cc1)C1C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C21H20FN3O3/c1-2-17(23-12-14-8-10-16(22)11-9-14)18-19(26)24-21(28)25(20(18)27)13-15-6-4-3-5-7-15/h3-11,18H,2,12-13H2,1H3,(H,24,26,28)/b23-17+
InChIKeyIOBFRWZGWFMNHG-HAVVHWLPSA-N
XLogP3.07
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-benzyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7461027) is 1-benzyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-benzyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-benzyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione is CC/C(=N\Cc1ccc(F)cc1)C1C(=O)NC(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is IOBFRWZGWFMNHG-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-2-17(23-12-14-8-10-16(22)11-9-14)18-19(26)24-21(28)25(20(18)27)13-15-6-4-3-5-7-15/h3-11,18H,2,12-13H2,1H3,(H,24,26,28)/b23-17+.
What are the key properties of 1-benzyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
1-benzyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 381.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).