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

C27H31FN4O4 — CID 50861986

IUPAC2-[(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
SMILESCCN1c2cc(OC)c(/C=C3/NC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc2C(C)CC1(C)C
InChIInChI=1S/C27H31FN4O4/c1-6-32-22-13-23(36-5)17(11-20(22)16(2)14-27(32,3)4)12-21-25(34)31(26(35)30-21)15-24(33)29-19-9-7-18(28)8-10-19/h7-13,16H,6,14-15H2,1-5H3,(H,29,33)(H,30,35)/b21-12+
InChIKeyAXMZQINTDWUMMT-CIAFOILYSA-N
MW494.57 g/mol
LogP4.48
Rot. Bonds6

About 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

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 (PubChem CID 50861986) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID50861986
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Name2-[(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
SMILESCCN1c2cc(OC)c(/C=C3/NC(=O)N(CC(=O)Nc4ccc(F)cc4)C3=O)cc2C(C)CC1(C)C
InChIInChI=1S/C27H31FN4O4/c1-6-32-22-13-23(36-5)17(11-20(22)16(2)14-27(32,3)4)12-21-25(34)31(26(35)30-21)15-24(33)29-19-9-7-18(28)8-10-19/h7-13,16H,6,14-15H2,1-5H3,(H,29,33)(H,30,35)/b21-12+
InChIKeyAXMZQINTDWUMMT-CIAFOILYSA-N
XLogP4.48
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide
CID 50860719
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
N-(4-bromophenyl)-2-[(4E)-4-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 50859945
(5E)-3-[(4-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione
CID 50864000
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
2-[(4E)-4-[(7-methoxy-1,2,2,4-tetramethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 50859936
(5E)-5-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 50862079
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
(5E)-3-[(2-fluorophenyl)methyl]-5-[(7-methoxy-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]imidazolidine-2,4-dione
CID 50864007
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1c2cc(OC)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-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is AXMZQINTDWUMMT-CIAFOILYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c1-6-32-22-13-23(36-5)17(11-20(22)16(2)14-27(32,3)4)12-21-25(34)31(26(35)30-21)15-24(33)29-19-9-7-18(28)8-10-19/h7-13,16H,6,14-15H2,1-5H3,(H,29,33)(H,30,35)/b21-12+.
What are the key properties of 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?
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 has a molecular weight of 494.57 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50861986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).