methyl 2-fluoro-4-[(E)-(1-quinolin-6-ylethylamino)methyliminomethyl]benzoate

C21H20FN3O2 — CID 155551115

IUPACmethyl 2-fluoro-4-[(E)-(1-quinolin-6-ylethylamino)methyliminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/CNC(C)c2ccc3ncccc3c2)cc1F
InChIInChI=1S/C21H20FN3O2/c1-14(16-6-8-20-17(11-16)4-3-9-24-20)25-13-23-12-15-5-7-18(19(22)10-15)21(26)27-2/h3-12,14,25H,13H2,1-2H3/b23-12+
InChIKeyBKQUQEOZPCBLCX-FSJBWODESA-N
MW365.41 g/mol
LogP3.89
Rot. Bonds6

About methyl 2-fluoro-4-[(E)-(1-quinolin-6-ylethylamino)methyliminomethyl]benzoate

methyl 2-fluoro-4-[(E)-(1-quinolin-6-ylethylamino)methyliminomethyl]benzoate (PubChem CID 155551115) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is methyl 2-fluoro-4-[(E)-(1-quinolin-6-ylethylamino)methyliminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[(E)-(1-quinolin-6-ylethylamino)methyliminomethyl]benzoate
PubChem CID155551115
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Namemethyl 2-fluoro-4-[(E)-(1-quinolin-6-ylethylamino)methyliminomethyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/CNC(C)c2ccc3ncccc3c2)cc1F
InChIInChI=1S/C21H20FN3O2/c1-14(16-6-8-20-17(11-16)4-3-9-24-20)25-13-23-12-15-5-7-18(19(22)10-15)21(26)27-2/h3-12,14,25H,13H2,1-2H3/b23-12+
InChIKeyBKQUQEOZPCBLCX-FSJBWODESA-N
XLogP3.89
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 2-fluoro-4-[(E)-(1-quinolin-6-ylethylamino)methyliminomethyl]benzoate with MolForge

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Related Compounds

methyl 3-methyl-2-(quinolin-6-ylmethylideneamino)butanoate
CID 175059701
methyl 4-hydroxy-2-methyl-4-quinolin-6-ylbutanoate
CID 63969521
methyl 3-hydroxy-2-methyl-3-quinolin-6-ylpropanoate
CID 63971839
[(2R)-3-methyl-1-oxo-1-[(2E)-2-(quinolin-6-ylmethylidene)hydrazinyl]pentan-2-yl]azanium;chloride;hydrochloride
CID 44664247
ethyl (2R)-2-quinolin-6-ylpropanoate
CID 86328869
methyl 2,3-dihydroxy-3-quinolin-6-ylpropanoate
CID 171864271
6-propan-2-ylquinoline;sulfur dioxide
CID 162251791
6-[1-(3-fluoro-4-methoxyphenyl)ethyl]quinoline
CID 172878085
3-methyl-2-quinolin-6-ylbutanoic acid
CID 81224451
methyl 5-fluoroquinoline-6-carboxylate
CID 118665149
6-(3-quinolin-6-ylbutan-2-yl)quinoline
CID 20658775
6-(1-nitrosoethyl)quinoline
CID 54028651

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[(E)-(1-quinolin-6-ylethylamino)methyliminomethyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[(E)-(1-quinolin-6-ylethylamino)methyliminomethyl]benzoate (CID 155551115) is methyl 2-fluoro-4-[(E)-(1-quinolin-6-ylethylamino)methyliminomethyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[(E)-(1-quinolin-6-ylethylamino)methyliminomethyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[(E)-(1-quinolin-6-ylethylamino)methyliminomethyl]benzoate is COC(=O)c1ccc(/C=N/CNC(C)c2ccc3ncccc3c2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[(E)-(1-quinolin-6-ylethylamino)methyliminomethyl]benzoate?
The InChIKey is BKQUQEOZPCBLCX-FSJBWODESA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-14(16-6-8-20-17(11-16)4-3-9-24-20)25-13-23-12-15-5-7-18(19(22)10-15)21(26)27-2/h3-12,14,25H,13H2,1-2H3/b23-12+.
What are the key properties of methyl 2-fluoro-4-[(E)-(1-quinolin-6-ylethylamino)methyliminomethyl]benzoate?
methyl 2-fluoro-4-[(E)-(1-quinolin-6-ylethylamino)methyliminomethyl]benzoate has a molecular weight of 365.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[(E)-(1-quinolin-6-ylethylamino)methyliminomethyl]benzoate is sourced from PubChem (CID 155551115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).