methyl 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoate

C21H17FN4O3 — CID 146639117

IUPACmethyl 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2cccn2)c(COc2cc3cc(F)ccc3nc2N)c1
InChIInChI=1S/C21H17FN4O3/c1-28-21(27)13-3-6-18(26-8-2-7-24-26)15(9-13)12-29-19-11-14-10-16(22)4-5-17(14)25-20(19)23/h2-11H,12H2,1H3,(H2,23,25)
InChIKeyFJJHVDONPUZEQS-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.51
Rot. Bonds5

About methyl 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoate

methyl 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoate (PubChem CID 146639117) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is methyl 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoate
PubChem CID146639117
Molecular FormulaC21H17FN4O3
Molecular Weight392.39 g/mol
Exact Mass392.13
IUPAC Namemethyl 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoate
SMILESCOC(=O)c1ccc(-n2cccn2)c(COc2cc3cc(F)ccc3nc2N)c1
InChIInChI=1S/C21H17FN4O3/c1-28-21(27)13-3-6-18(26-8-2-7-24-26)15(9-13)12-29-19-11-14-10-16(22)4-5-17(14)25-20(19)23/h2-11H,12H2,1H3,(H2,23,25)
InChIKeyFJJHVDONPUZEQS-UHFFFAOYSA-N
XLogP3.51
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoate?
The IUPAC name of methyl 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoate (CID 146639117) is methyl 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoate.
What is the SMILES notation for methyl 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoate?
The canonical SMILES for methyl 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoate is COC(=O)c1ccc(-n2cccn2)c(COc2cc3cc(F)ccc3nc2N)c1.
What is the InChIKey of methyl 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoate?
The InChIKey is FJJHVDONPUZEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-28-21(27)13-3-6-18(26-8-2-7-24-26)15(9-13)12-29-19-11-14-10-16(22)4-5-17(14)25-20(19)23/h2-11H,12H2,1H3,(H2,23,25).
What are the key properties of methyl 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoate?
methyl 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoate has a molecular weight of 392.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-6-fluoroquinolin-3-yl)oxymethyl]-4-pyrazol-1-ylbenzoate is sourced from PubChem (CID 146639117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).