methyl 3-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]-4-fluorobenzoate

C19H18FN3O2 — CID 133449676

IUPACmethyl 3-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2nc3c(cc2C#N)CCCC3)c1
InChIInChI=1S/C19H18FN3O2/c1-25-19(24)13-6-7-16(20)15(9-13)11-22-18-14(10-21)8-12-4-2-3-5-17(12)23-18/h6-9H,2-5,11H2,1H3,(H,22,23)
InChIKeyJAZYLDJNIWVZED-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.37
Rot. Bonds4

About methyl 3-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]-4-fluorobenzoate

methyl 3-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]-4-fluorobenzoate (PubChem CID 133449676) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is methyl 3-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]-4-fluorobenzoate
PubChem CID133449676
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Namemethyl 3-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2nc3c(cc2C#N)CCCC3)c1
InChIInChI=1S/C19H18FN3O2/c1-25-19(24)13-6-7-16(20)15(9-13)11-22-18-14(10-21)8-12-4-2-3-5-17(12)23-18/h6-9H,2-5,11H2,1H3,(H,22,23)
InChIKeyJAZYLDJNIWVZED-UHFFFAOYSA-N
XLogP3.37
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]-4-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]-4-fluorobenzoate (CID 133449676) is methyl 3-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(CNc2nc3c(cc2C#N)CCCC3)c1.
What is the InChIKey of methyl 3-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]-4-fluorobenzoate?
The InChIKey is JAZYLDJNIWVZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-25-19(24)13-6-7-16(20)15(9-13)11-22-18-14(10-21)8-12-4-2-3-5-17(12)23-18/h6-9H,2-5,11H2,1H3,(H,22,23).
What are the key properties of methyl 3-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]-4-fluorobenzoate?
methyl 3-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]-4-fluorobenzoate has a molecular weight of 339.37 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)amino]methyl]-4-fluorobenzoate is sourced from PubChem (CID 133449676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).