(5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

C24H22FN3O3 — CID 99887377

IUPAC(5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC1=CC(C)(C)N(C)c2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(F)c4)C3=O)cc21
InChIInChI=1S/C24H22FN3O3/c1-14-13-24(2,3)27(4)20-9-8-15(10-18(14)20)11-19-21(29)26-23(31)28(22(19)30)17-7-5-6-16(25)12-17/h5-13H,1-4H3,(H,26,29,31)/b19-11+
InChIKeyLUCHFKVKNKBZHK-YBFXNURJSA-N
MW419.46 g/mol
LogP4.12
Rot. Bonds2

About (5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 99887377) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is (5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID99887377
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name(5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC1=CC(C)(C)N(C)c2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(F)c4)C3=O)cc21
InChIInChI=1S/C24H22FN3O3/c1-14-13-24(2,3)27(4)20-9-8-15(10-18(14)20)11-19-21(29)26-23(31)28(22(19)30)17-7-5-6-16(25)12-17/h5-13H,1-4H3,(H,26,29,31)/b19-11+
InChIKeyLUCHFKVKNKBZHK-YBFXNURJSA-N
XLogP4.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5Z)-1-phenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864376
(5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864396
(5Z)-1-(4-bromophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864357
(5E)-5-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 99887714
(5E)-1-(2,3-dimethylphenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 99887335
(5E)-1-(3-methylphenyl)-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 99887337
(5E)-1-phenyl-2-sulfanylidene-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-4,6-dione
CID 99887413
(5Z)-5-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 50866049
(5Z)-1-phenyl-5-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50868070
1,3-diphenyl-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864430
(5Z)-1-(3-methylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864545
(5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 6077984

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 99887377) is (5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is CC1=CC(C)(C)N(C)c2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(F)c4)C3=O)cc21.
What is the InChIKey of (5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is LUCHFKVKNKBZHK-YBFXNURJSA-N. The full InChI is InChI=1S/C24H22FN3O3/c1-14-13-24(2,3)27(4)20-9-8-15(10-18(14)20)11-19-21(29)26-23(31)28(22(19)30)17-7-5-6-16(25)12-17/h5-13H,1-4H3,(H,26,29,31)/b19-11+.
What are the key properties of (5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 419.46 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-fluorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 99887377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).