3-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide

C22H21FN4O4 — CID 154679504

IUPAC3-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4cccc(C(=O)N(C)C)c4)no3)c2cc1F
InChIInChI=1S/C22H21FN4O4/c1-27(2)22(28)14-6-4-5-13(9-14)17-11-20(31-26-17)21-15-10-16(23)19(30-8-7-29-3)12-18(15)24-25-21/h4-6,9-12H,7-8H2,1-3H3,(H,24,25)
InChIKeyKEAWJICTRPYTQW-UHFFFAOYSA-N
MW424.43 g/mol
LogP3.75
Rot. Bonds7

About 3-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide

3-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide (PubChem CID 154679504) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is 3-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide
PubChem CID154679504
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Name3-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4cccc(C(=O)N(C)C)c4)no3)c2cc1F
InChIInChI=1S/C22H21FN4O4/c1-27(2)22(28)14-6-4-5-13(9-14)17-11-20(31-26-17)21-15-10-16(23)19(30-8-7-29-3)12-18(15)24-25-21/h4-6,9-12H,7-8H2,1-3H3,(H,24,25)
InChIKeyKEAWJICTRPYTQW-UHFFFAOYSA-N
XLogP3.75
TPSA93.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide (CID 154679504) is 3-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide is COCCOc1cc2[nH]nc(-c3cc(-c4cccc(C(=O)N(C)C)c4)no3)c2cc1F.
What is the InChIKey of 3-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide?
The InChIKey is KEAWJICTRPYTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-27(2)22(28)14-6-4-5-13(9-14)17-11-20(31-26-17)21-15-10-16(23)19(30-8-7-29-3)12-18(15)24-25-21/h4-6,9-12H,7-8H2,1-3H3,(H,24,25).
What are the key properties of 3-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide?
3-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide has a molecular weight of 424.43 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 154679504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).