methyl 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoate

C21H18FN3O5 — CID 154679489

IUPACmethyl 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoate
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)OC)cc4)no3)c2cc1F
InChIInChI=1S/C21H18FN3O5/c1-27-7-8-29-18-11-17-14(9-15(18)22)20(24-23-17)19-10-16(25-30-19)12-3-5-13(6-4-12)21(26)28-2/h3-6,9-11H,7-8H2,1-2H3,(H,23,24)
InChIKeyZJZXMERSOHWKNQ-UHFFFAOYSA-N
MW411.39 g/mol
LogP3.84
Rot. Bonds7

About methyl 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoate

methyl 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoate (PubChem CID 154679489) has the molecular formula C21H18FN3O5 and a molecular weight of 411.39 g/mol. Its IUPAC name is methyl 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoate
PubChem CID154679489
Molecular FormulaC21H18FN3O5
Molecular Weight411.39 g/mol
Exact Mass411.12
IUPAC Namemethyl 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoate
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)OC)cc4)no3)c2cc1F
InChIInChI=1S/C21H18FN3O5/c1-27-7-8-29-18-11-17-14(9-15(18)22)20(24-23-17)19-10-16(25-30-19)12-3-5-13(6-4-12)21(26)28-2/h3-6,9-11H,7-8H2,1-2H3,(H,23,24)
InChIKeyZJZXMERSOHWKNQ-UHFFFAOYSA-N
XLogP3.84
TPSA99.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoate (CID 154679489) is methyl 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoate is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)OC)cc4)no3)c2cc1F.
What is the InChIKey of methyl 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoate?
The InChIKey is ZJZXMERSOHWKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O5/c1-27-7-8-29-18-11-17-14(9-15(18)22)20(24-23-17)19-10-16(25-30-19)12-3-5-13(6-4-12)21(26)28-2/h3-6,9-11H,7-8H2,1-2H3,(H,23,24).
What are the key properties of methyl 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoate?
methyl 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoate has a molecular weight of 411.39 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoate is sourced from PubChem (CID 154679489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).