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

C18H22FN3O3 — CID 7461169

IUPAC(5R)-1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C(CC)=N/Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C18H22FN3O3/c1-3-5-10-22-17(24)15(16(23)21-18(22)25)14(4-2)20-11-12-6-8-13(19)9-7-12/h6-9,15H,3-5,10-11H2,1-2H3,(H,21,23,25)/b20-14+/t15-/m1/s1
InChIKeyMDHNOHIFWMUJOU-NPQOUYBPSA-N
MW347.39 g/mol
LogP2.67
Rot. Bonds7

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

(5R)-1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7461169) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is (5R)-1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
PubChem CID7461169
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name(5R)-1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)NC(=O)[C@@H](/C(CC)=N/Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C18H22FN3O3/c1-3-5-10-22-17(24)15(16(23)21-18(22)25)14(4-2)20-11-12-6-8-13(19)9-7-12/h6-9,15H,3-5,10-11H2,1-2H3,(H,21,23,25)/b20-14+/t15-/m1/s1
InChIKeyMDHNOHIFWMUJOU-NPQOUYBPSA-N
XLogP2.67
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.67
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'}

Analyze (5R)-1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione (CID 7461169) is (5R)-1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)NC(=O)[C@@H](/C(CC)=N/Cc2ccc(F)cc2)C1=O.
What is the InChIKey of (5R)-1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is MDHNOHIFWMUJOU-NPQOUYBPSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-3-5-10-22-17(24)15(16(23)21-18(22)25)14(4-2)20-11-12-6-8-13(19)9-7-12/h6-9,15H,3-5,10-11H2,1-2H3,(H,21,23,25)/b20-14+/t15-/m1/s1.
What are the key properties of (5R)-1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione?
(5R)-1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 347.39 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-butyl-5-[C-ethyl-N-[(4-fluorophenyl)methyl]carbonimidoyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7461169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).