2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide

C27H31FN4O3 — CID 50860719

IUPAC2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCCN1c2cc(C)c(/C=C3/NC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc2C(C)CC1(C)C
InChIInChI=1S/C27H31FN4O3/c1-6-32-23-11-16(2)18(12-21(23)17(3)14-27(32,4)5)13-22-25(34)31(26(35)30-22)15-24(33)29-20-9-7-19(28)8-10-20/h7-13,17H,6,14-15H2,1-5H3,(H,29,33)(H,30,35)/b22-13+
InChIKeyQMQOQWQAYQSLAS-LPYMAVHISA-N
MW478.57 g/mol
LogP4.78
Rot. Bonds5

About 2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide

2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 50860719) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide
PubChem CID50860719
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide
SMILESCCN1c2cc(C)c(/C=C3/NC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc2C(C)CC1(C)C
InChIInChI=1S/C27H31FN4O3/c1-6-32-23-11-16(2)18(12-21(23)17(3)14-27(32,4)5)13-22-25(34)31(26(35)30-22)15-24(33)29-20-9-7-19(28)8-10-20/h7-13,17H,6,14-15H2,1-5H3,(H,29,33)(H,30,35)/b22-13+
InChIKeyQMQOQWQAYQSLAS-LPYMAVHISA-N
XLogP4.78
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4E)-4-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 50861986
2-[(5Z)-5-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-fluorophenyl)acetamide
CID 132679329
N-(4-chlorophenyl)-2-[(4E)-2,5-dioxo-4-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidin-1-yl]acetamide
CID 50858668
2-[(4E)-2,5-dioxo-4-[(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-phenylacetamide
CID 50858651
N-(4-chlorophenyl)-2-[(4Z)-2,5-dioxo-4-[(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidin-1-yl]acetamide
CID 132681348
2-[(4E)-2,5-dioxo-4-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 50862743
2-[(4E)-4-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 50861501
N-(4-methoxyphenyl)-2-[(4E)-4-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 50864046
(5Z)-3-benzyl-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]imidazolidine-2,4-dione
CID 124649351
(5E)-5-[(1-ethyl-7-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 50861578
2-[(4E)-4-[(7-fluoro-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 50859528
(5E)-3-benzyl-5-[(2,2,4,7-tetramethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione
CID 50862816

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide (CID 50860719) is 2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide is CCN1c2cc(C)c(/C=C3/NC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc2C(C)CC1(C)C.
What is the InChIKey of 2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is QMQOQWQAYQSLAS-LPYMAVHISA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-6-32-23-11-16(2)18(12-21(23)17(3)14-27(32,4)5)13-22-25(34)31(26(35)30-22)15-24(33)29-20-9-7-19(28)8-10-20/h7-13,17H,6,14-15H2,1-5H3,(H,29,33)(H,30,35)/b22-13+.
What are the key properties of 2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide?
2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 478.57 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-4-[(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 50860719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).