N-[(E)-[2-(4-fluorophenoxy)-6-methylquinolin-3-yl]methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

C23H19FN6O4 — CID 86276229

IUPACN-[(E)-[2-(4-fluorophenoxy)-6-methylquinolin-3-yl]methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1ccc2nc(Oc3ccc(F)cc3)c(/C=N/NC(=O)Cn3c([N+](=O)[O-])cnc3C)cc2c1
InChIInChI=1S/C23H19FN6O4/c1-14-3-8-20-16(9-14)10-17(23(27-20)34-19-6-4-18(24)5-7-19)11-26-28-21(31)13-29-15(2)25-12-22(29)30(32)33/h3-12H,13H2,1-2H3,(H,28,31)/b26-11+
InChIKeyGDZVJYNOYOCFPD-KBKYJPHKSA-N
MW462.44 g/mol
LogP4.04
Rot. Bonds7

About N-[(E)-[2-(4-fluorophenoxy)-6-methylquinolin-3-yl]methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

N-[(E)-[2-(4-fluorophenoxy)-6-methylquinolin-3-yl]methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (PubChem CID 86276229) has the molecular formula C23H19FN6O4 and a molecular weight of 462.44 g/mol. Its IUPAC name is N-[(E)-[2-(4-fluorophenoxy)-6-methylquinolin-3-yl]methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-[2-(4-fluorophenoxy)-6-methylquinolin-3-yl]methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
PubChem CID86276229
Molecular FormulaC23H19FN6O4
Molecular Weight462.44 g/mol
Exact Mass462.15
IUPAC NameN-[(E)-[2-(4-fluorophenoxy)-6-methylquinolin-3-yl]methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1ccc2nc(Oc3ccc(F)cc3)c(/C=N/NC(=O)Cn3c([N+](=O)[O-])cnc3C)cc2c1
InChIInChI=1S/C23H19FN6O4/c1-14-3-8-20-16(9-14)10-17(23(27-20)34-19-6-4-18(24)5-7-19)11-26-28-21(31)13-29-15(2)25-12-22(29)30(32)33/h3-12H,13H2,1-2H3,(H,28,31)/b26-11+
InChIKeyGDZVJYNOYOCFPD-KBKYJPHKSA-N
XLogP4.04
TPSA124.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 3643804
N-[(E)-(3-fluorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 51665564
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 71658493
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 73348885
N-[(E)-(4-ethylphenyl)methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 71698413
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 71698415
N-(4-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 2966638
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]acetamide
CID 39378678
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 753332
N-(3-methoxyphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 134052238
N-(2,6-dimethylphenyl)-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
CID 538001
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 155755499

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(4-fluorophenoxy)-6-methylquinolin-3-yl]methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-[(E)-[2-(4-fluorophenoxy)-6-methylquinolin-3-yl]methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (CID 86276229) is N-[(E)-[2-(4-fluorophenoxy)-6-methylquinolin-3-yl]methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-[2-(4-fluorophenoxy)-6-methylquinolin-3-yl]methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-[2-(4-fluorophenoxy)-6-methylquinolin-3-yl]methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is Cc1ccc2nc(Oc3ccc(F)cc3)c(/C=N/NC(=O)Cn3c([N+](=O)[O-])cnc3C)cc2c1.
What is the InChIKey of N-[(E)-[2-(4-fluorophenoxy)-6-methylquinolin-3-yl]methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The InChIKey is GDZVJYNOYOCFPD-KBKYJPHKSA-N. The full InChI is InChI=1S/C23H19FN6O4/c1-14-3-8-20-16(9-14)10-17(23(27-20)34-19-6-4-18(24)5-7-19)11-26-28-21(31)13-29-15(2)25-12-22(29)30(32)33/h3-12H,13H2,1-2H3,(H,28,31)/b26-11+.
What are the key properties of N-[(E)-[2-(4-fluorophenoxy)-6-methylquinolin-3-yl]methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
N-[(E)-[2-(4-fluorophenoxy)-6-methylquinolin-3-yl]methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide has a molecular weight of 462.44 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(4-fluorophenoxy)-6-methylquinolin-3-yl]methylideneamino]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 86276229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).