[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-1-yl]methanone

C28H28FN5O5 — CID 154679430

IUPAC[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-1-yl]methanone
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC(N6CC7(COC7)C6)C5)cc4)no3)c2cc1F
InChIInChI=1S/C28H28FN5O5/c1-36-6-7-38-24-10-23-20(8-21(24)29)26(31-30-23)25-9-22(32-39-25)17-2-4-18(5-3-17)27(35)33-11-19(12-33)34-13-28(14-34)15-37-16-28/h2-5,8-10,19H,6-7,11-16H2,1H3,(H,30,31)
InChIKeyMTGIZUHRSIGSKU-UHFFFAOYSA-N
MW533.56 g/mol
LogP3.21
Rot. Bonds8

About [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-1-yl]methanone

[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-1-yl]methanone (PubChem CID 154679430) has the molecular formula C28H28FN5O5 and a molecular weight of 533.56 g/mol. Its IUPAC name is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-1-yl]methanone
PubChem CID154679430
Molecular FormulaC28H28FN5O5
Molecular Weight533.56 g/mol
Exact Mass533.21
IUPAC Name[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-1-yl]methanone
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC(N6CC7(COC7)C6)C5)cc4)no3)c2cc1F
InChIInChI=1S/C28H28FN5O5/c1-36-6-7-38-24-10-23-20(8-21(24)29)26(31-30-23)25-9-22(32-39-25)17-2-4-18(5-3-17)27(35)33-11-19(12-33)34-13-28(14-34)15-37-16-28/h2-5,8-10,19H,6-7,11-16H2,1H3,(H,30,31)
InChIKeyMTGIZUHRSIGSKU-UHFFFAOYSA-N
XLogP3.21
TPSA105.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-1-yl]methanone?
The IUPAC name of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-1-yl]methanone (CID 154679430) is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-1-yl]methanone.
What is the SMILES notation for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-1-yl]methanone?
The canonical SMILES for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-1-yl]methanone is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC(N6CC7(COC7)C6)C5)cc4)no3)c2cc1F.
What is the InChIKey of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-1-yl]methanone?
The InChIKey is MTGIZUHRSIGSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O5/c1-36-6-7-38-24-10-23-20(8-21(24)29)26(31-30-23)25-9-22(32-39-25)17-2-4-18(5-3-17)27(35)33-11-19(12-33)34-13-28(14-34)15-37-16-28/h2-5,8-10,19H,6-7,11-16H2,1H3,(H,30,31).
What are the key properties of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-1-yl]methanone?
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-1-yl]methanone has a molecular weight of 533.56 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 154679430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).