methyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate

C19H14FN3O2 — CID 133449651

IUPACmethyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2ccc3cc(C#N)ccc3n2)c1
InChIInChI=1S/C19H14FN3O2/c1-25-19(24)14-3-5-16(20)15(9-14)11-22-18-7-4-13-8-12(10-21)2-6-17(13)23-18/h2-9H,11H2,1H3,(H,22,23)
InChIKeyHLPBRVJGOWXIRT-UHFFFAOYSA-N
MW335.34 g/mol
LogP3.64
Rot. Bonds4

About methyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate

methyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate (PubChem CID 133449651) has the molecular formula C19H14FN3O2 and a molecular weight of 335.34 g/mol. Its IUPAC name is methyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate
PubChem CID133449651
Molecular FormulaC19H14FN3O2
Molecular Weight335.34 g/mol
Exact Mass335.11
IUPAC Namemethyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2ccc3cc(C#N)ccc3n2)c1
InChIInChI=1S/C19H14FN3O2/c1-25-19(24)14-3-5-16(20)15(9-14)11-22-18-7-4-13-8-12(10-21)2-6-17(13)23-18/h2-9H,11H2,1H3,(H,22,23)
InChIKeyHLPBRVJGOWXIRT-UHFFFAOYSA-N
XLogP3.64
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate with MolForge

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Related Compounds

methyl 3-[[4-cyano-2-(trifluoromethyl)anilino]methyl]-4-fluorobenzoate
CID 133449606
2-[(2-methoxyphenyl)methylamino]quinoline-6-carbonitrile
CID 68577120
methyl 3-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]-4-fluorobenzoate
CID 133449676
methyl 4-[(5-cyano-2-fluorophenyl)methoxy]benzoate
CID 60705441
methyl 3-[[[6-(cyclopropylmethylamino)pyrimidin-4-yl]amino]methyl]-4-fluorobenzoate
CID 133449615
methyl 3-[[[5-(cyclopropylcarbamoyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate
CID 167979420
2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]quinoline-6-carbonitrile
CID 133444982
methyl 3-[[[3-(difluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]amino]methyl]-4-fluorobenzoate
CID 133449619
methyl 4-fluoro-3-[(4-nitroanilino)methyl]benzoate
CID 133449743
methyl 4-[(2,5-difluorophenyl)methylamino]benzoate
CID 43312807
methyl 4-fluoro-3-[[(3-nitroimidazo[1,2-b]pyridazin-6-yl)amino]methyl]benzoate
CID 133449690
4-fluoro-3-[(methoxyamino)methyl]benzonitrile
CID 60705848

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate (CID 133449651) is methyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(CNc2ccc3cc(C#N)ccc3n2)c1.
What is the InChIKey of methyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate?
The InChIKey is HLPBRVJGOWXIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O2/c1-25-19(24)14-3-5-16(20)15(9-14)11-22-18-7-4-13-8-12(10-21)2-6-17(13)23-18/h2-9H,11H2,1H3,(H,22,23).
What are the key properties of methyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate?
methyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate has a molecular weight of 335.34 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(6-cyanoquinolin-2-yl)amino]methyl]-4-fluorobenzoate is sourced from PubChem (CID 133449651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).