[2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,3-oxazinan-3-yl)methanone

C24H22F2N4O5 — CID 154679449

IUPAC[2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,3-oxazinan-3-yl)methanone
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCCOC5)c(F)c4)no3)c2cc1F
InChIInChI=1S/C24H22F2N4O5/c1-32-7-8-34-21-12-20-16(10-18(21)26)23(28-27-20)22-11-19(29-35-22)14-3-4-15(17(25)9-14)24(31)30-5-2-6-33-13-30/h3-4,9-12H,2,5-8,13H2,1H3,(H,27,28)
InChIKeyILYHTTUBJKMREI-UHFFFAOYSA-N
MW484.46 g/mol
LogP4.01
Rot. Bonds7

About [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,3-oxazinan-3-yl)methanone

[2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,3-oxazinan-3-yl)methanone (PubChem CID 154679449) has the molecular formula C24H22F2N4O5 and a molecular weight of 484.46 g/mol. Its IUPAC name is [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,3-oxazinan-3-yl)methanone.

Molecular Properties

Compound Name[2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,3-oxazinan-3-yl)methanone
PubChem CID154679449
Molecular FormulaC24H22F2N4O5
Molecular Weight484.46 g/mol
Exact Mass484.16
IUPAC Name[2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,3-oxazinan-3-yl)methanone
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCCOC5)c(F)c4)no3)c2cc1F
InChIInChI=1S/C24H22F2N4O5/c1-32-7-8-34-21-12-20-16(10-18(21)26)23(28-27-20)22-11-19(29-35-22)14-3-4-15(17(25)9-14)24(31)30-5-2-6-33-13-30/h3-4,9-12H,2,5-8,13H2,1H3,(H,27,28)
InChIKeyILYHTTUBJKMREI-UHFFFAOYSA-N
XLogP4.01
TPSA102.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,3-oxazinan-3-yl)methanone?
The IUPAC name of [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,3-oxazinan-3-yl)methanone (CID 154679449) is [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,3-oxazinan-3-yl)methanone.
What is the SMILES notation for [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,3-oxazinan-3-yl)methanone?
The canonical SMILES for [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,3-oxazinan-3-yl)methanone is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCCOC5)c(F)c4)no3)c2cc1F.
What is the InChIKey of [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,3-oxazinan-3-yl)methanone?
The InChIKey is ILYHTTUBJKMREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O5/c1-32-7-8-34-21-12-20-16(10-18(21)26)23(28-27-20)22-11-19(29-35-22)14-3-4-15(17(25)9-14)24(31)30-5-2-6-33-13-30/h3-4,9-12H,2,5-8,13H2,1H3,(H,27,28).
What are the key properties of [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,3-oxazinan-3-yl)methanone?
[2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,3-oxazinan-3-yl)methanone has a molecular weight of 484.46 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,3-oxazinan-3-yl)methanone is sourced from PubChem (CID 154679449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).