1-[2-(4-fluorophenyl)ethyl]-3-(4-phenylbutyl)-1,3-diazinane-2,4,6-trione

C22H23FN2O3 — CID 52937867

IUPAC1-[2-(4-fluorophenyl)ethyl]-3-(4-phenylbutyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(CCc2ccc(F)cc2)C(=O)N1CCCCc1ccccc1
InChIInChI=1S/C22H23FN2O3/c23-19-11-9-18(10-12-19)13-15-25-21(27)16-20(26)24(22(25)28)14-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-12H,4-5,8,13-16H2
InChIKeySKHZHVLHBHYZQT-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.57
Rot. Bonds8

About 1-[2-(4-fluorophenyl)ethyl]-3-(4-phenylbutyl)-1,3-diazinane-2,4,6-trione

1-[2-(4-fluorophenyl)ethyl]-3-(4-phenylbutyl)-1,3-diazinane-2,4,6-trione (PubChem CID 52937867) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-3-(4-phenylbutyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-3-(4-phenylbutyl)-1,3-diazinane-2,4,6-trione
PubChem CID52937867
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-3-(4-phenylbutyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1CC(=O)N(CCc2ccc(F)cc2)C(=O)N1CCCCc1ccccc1
InChIInChI=1S/C22H23FN2O3/c23-19-11-9-18(10-12-19)13-15-25-21(27)16-20(26)24(22(25)28)14-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-12H,4-5,8,13-16H2
InChIKeySKHZHVLHBHYZQT-UHFFFAOYSA-N
XLogP3.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(4-fluorophenyl)ethyl]-3-(4-phenylbutyl)-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 1-[2-(4-fluorophenyl)ethyl]-3-(4-phenylbutyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-3-(4-phenylbutyl)-1,3-diazinane-2,4,6-trione (CID 52937867) is 1-[2-(4-fluorophenyl)ethyl]-3-(4-phenylbutyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-3-(4-phenylbutyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-3-(4-phenylbutyl)-1,3-diazinane-2,4,6-trione is O=C1CC(=O)N(CCc2ccc(F)cc2)C(=O)N1CCCCc1ccccc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-3-(4-phenylbutyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is SKHZHVLHBHYZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c23-19-11-9-18(10-12-19)13-15-25-21(27)16-20(26)24(22(25)28)14-5-4-8-17-6-2-1-3-7-17/h1-3,6-7,9-12H,4-5,8,13-16H2.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-3-(4-phenylbutyl)-1,3-diazinane-2,4,6-trione?
1-[2-(4-fluorophenyl)ethyl]-3-(4-phenylbutyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 382.44 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-3-(4-phenylbutyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 52937867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).