1-benzyl-1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]imidazolidin-1-ium-2-one

C27H25FN3O4+ — CID 87237886

IUPAC1-benzyl-1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]imidazolidin-1-ium-2-one
SMILESCOc1cc2nccc(Oc3ccc([N+]4(Cc5ccccc5)CCNC4=O)cc3F)c2cc1OC
InChIInChI=1S/C27H24FN3O4/c1-33-25-15-20-22(16-26(25)34-2)29-11-10-23(20)35-24-9-8-19(14-21(24)28)31(13-12-30-27(31)32)17-18-6-4-3-5-7-18/h3-11,14-16H,12-13,17H2,1-2H3/p+1
InChIKeyIJTWPDSXMYZVJB-UHFFFAOYSA-O
MW474.51 g/mol
LogP5.41
Rot. Bonds7

About 1-benzyl-1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]imidazolidin-1-ium-2-one

1-benzyl-1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]imidazolidin-1-ium-2-one (PubChem CID 87237886) has the molecular formula C27H25FN3O4+ and a molecular weight of 474.51 g/mol. Its IUPAC name is 1-benzyl-1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]imidazolidin-1-ium-2-one.

Molecular Properties

Compound Name1-benzyl-1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]imidazolidin-1-ium-2-one
PubChem CID87237886
Molecular FormulaC27H25FN3O4+
Molecular Weight474.51 g/mol
Exact Mass474.18
IUPAC Name1-benzyl-1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]imidazolidin-1-ium-2-one
SMILESCOc1cc2nccc(Oc3ccc([N+]4(Cc5ccccc5)CCNC4=O)cc3F)c2cc1OC
InChIInChI=1S/C27H24FN3O4/c1-33-25-15-20-22(16-26(25)34-2)29-11-10-23(20)35-24-9-8-19(14-21(24)28)31(13-12-30-27(31)32)17-18-6-4-3-5-7-18/h3-11,14-16H,12-13,17H2,1-2H3/p+1
InChIKeyIJTWPDSXMYZVJB-UHFFFAOYSA-O
XLogP5.41
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-fluoro-4-nitrosophenoxy)-7-methoxy-6-phenylmethoxyquinoline
CID 89208447
4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 11271621
azane;4-(2-fluorophenoxy)-6-methoxy-7-phenylmethoxyquinoline
CID 67265211
3-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]-4-hydroxy-1H-imidazol-2-one
CID 91145743
1-benzyl-4-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]piperazine-2,5-dione
CID 58751816
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-methylcarbamothioyl]-2-phenylacetamide
CID 11443521
4-(6,7-dimethoxyquinolin-4-yl)oxy-N-ethyl-3-fluoroaniline
CID 67457884
N'-benzylsulfonyl-N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-2-phenylethanimidamide
CID 162674405
3-fluoro-4-[6-methoxy-7-(piperidin-4-ylmethoxy)quinolin-4-yl]oxyaniline
CID 67519530
4-(2-fluoro-4-nitrosophenoxy)-6-methoxy-7-(piperidin-4-ylmethoxy)quinoline
CID 89303527
[4-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]piperazin-1-yl]-phenylmethanone
CID 58170285
4-(2-fluoro-4-pyrimidin-5-ylphenoxy)-6,7-dimethoxyquinoline
CID 141201268

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]imidazolidin-1-ium-2-one?
The IUPAC name of 1-benzyl-1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]imidazolidin-1-ium-2-one (CID 87237886) is 1-benzyl-1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]imidazolidin-1-ium-2-one.
What is the SMILES notation for 1-benzyl-1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]imidazolidin-1-ium-2-one?
The canonical SMILES for 1-benzyl-1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]imidazolidin-1-ium-2-one is COc1cc2nccc(Oc3ccc([N+]4(Cc5ccccc5)CCNC4=O)cc3F)c2cc1OC.
What is the InChIKey of 1-benzyl-1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]imidazolidin-1-ium-2-one?
The InChIKey is IJTWPDSXMYZVJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H24FN3O4/c1-33-25-15-20-22(16-26(25)34-2)29-11-10-23(20)35-24-9-8-19(14-21(24)28)31(13-12-30-27(31)32)17-18-6-4-3-5-7-18/h3-11,14-16H,12-13,17H2,1-2H3/p+1.
What are the key properties of 1-benzyl-1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]imidazolidin-1-ium-2-one?
1-benzyl-1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]imidazolidin-1-ium-2-one has a molecular weight of 474.51 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]imidazolidin-1-ium-2-one is sourced from PubChem (CID 87237886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).