4-[1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]azetidin-3-yl]morpholin-3-one

C27H26FN5O6 — CID 154679452

IUPAC4-[1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]azetidin-3-yl]morpholin-3-one
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC(N6CCOCC6=O)C5)cc4)no3)c2cc1F
InChIInChI=1S/C27H26FN5O6/c1-36-8-9-38-23-12-22-19(10-20(23)28)26(30-29-22)24-11-21(31-39-24)16-2-4-17(5-3-16)27(35)32-13-18(14-32)33-6-7-37-15-25(33)34/h2-5,10-12,18H,6-9,13-15H2,1H3,(H,29,30)
InChIKeyWSPCTLUDMQWJLU-UHFFFAOYSA-N
MW535.53 g/mol
LogP2.73
Rot. Bonds8

About 4-[1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]azetidin-3-yl]morpholin-3-one

4-[1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]azetidin-3-yl]morpholin-3-one (PubChem CID 154679452) has the molecular formula C27H26FN5O6 and a molecular weight of 535.53 g/mol. Its IUPAC name is 4-[1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]azetidin-3-yl]morpholin-3-one.

Molecular Properties

Compound Name4-[1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]azetidin-3-yl]morpholin-3-one
PubChem CID154679452
Molecular FormulaC27H26FN5O6
Molecular Weight535.53 g/mol
Exact Mass535.19
IUPAC Name4-[1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]azetidin-3-yl]morpholin-3-one
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC(N6CCOCC6=O)C5)cc4)no3)c2cc1F
InChIInChI=1S/C27H26FN5O6/c1-36-8-9-38-23-12-22-19(10-20(23)28)26(30-29-22)24-11-21(31-39-24)16-2-4-17(5-3-16)27(35)32-13-18(14-32)33-6-7-37-15-25(33)34/h2-5,10-12,18H,6-9,13-15H2,1H3,(H,29,30)
InChIKeyWSPCTLUDMQWJLU-UHFFFAOYSA-N
XLogP2.73
TPSA123.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]azetidin-3-yl]morpholin-3-one?
The IUPAC name of 4-[1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]azetidin-3-yl]morpholin-3-one (CID 154679452) is 4-[1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]azetidin-3-yl]morpholin-3-one.
What is the SMILES notation for 4-[1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]azetidin-3-yl]morpholin-3-one?
The canonical SMILES for 4-[1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]azetidin-3-yl]morpholin-3-one is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC(N6CCOCC6=O)C5)cc4)no3)c2cc1F.
What is the InChIKey of 4-[1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]azetidin-3-yl]morpholin-3-one?
The InChIKey is WSPCTLUDMQWJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN5O6/c1-36-8-9-38-23-12-22-19(10-20(23)28)26(30-29-22)24-11-21(31-39-24)16-2-4-17(5-3-16)27(35)32-13-18(14-32)33-6-7-37-15-25(33)34/h2-5,10-12,18H,6-9,13-15H2,1H3,(H,29,30).
What are the key properties of 4-[1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]azetidin-3-yl]morpholin-3-one?
4-[1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]azetidin-3-yl]morpholin-3-one has a molecular weight of 535.53 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]azetidin-3-yl]morpholin-3-one is sourced from PubChem (CID 154679452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).