1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione

C21H24FN3O3 — CID 7336507

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCC2=CCCCC2)C(=O)C1/C=N/CCc1ccc(F)cc1
InChIInChI=1S/C21H24FN3O3/c22-17-8-6-16(7-9-17)10-12-23-14-18-19(26)24-21(28)25(20(18)27)13-11-15-4-2-1-3-5-15/h4,6-9,14,18H,1-3,5,10-13H2,(H,24,26,28)/b23-14+
InChIKeyMRQZSOGXDJTYRH-OEAKJJBVSA-N
MW385.44 g/mol
LogP3.02
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione

1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7336507) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID7336507
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(CCC2=CCCCC2)C(=O)C1/C=N/CCc1ccc(F)cc1
InChIInChI=1S/C21H24FN3O3/c22-17-8-6-16(7-9-17)10-12-23-14-18-19(26)24-21(28)25(20(18)27)13-11-15-4-2-1-3-5-15/h4,6-9,14,18H,1-3,5,10-13H2,(H,24,26,28)/b23-14+
InChIKeyMRQZSOGXDJTYRH-OEAKJJBVSA-N
XLogP3.02
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.02
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione (CID 7336507) is 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(CCC2=CCCCC2)C(=O)C1/C=N/CCc1ccc(F)cc1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is MRQZSOGXDJTYRH-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H24FN3O3/c22-17-8-6-16(7-9-17)10-12-23-14-18-19(26)24-21(28)25(20(18)27)13-11-15-4-2-1-3-5-15/h4,6-9,14,18H,1-3,5,10-13H2,(H,24,26,28)/b23-14+.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione?
1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 385.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-5-[2-(4-fluorophenyl)ethyliminomethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7336507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).