5-(3-bromo-5-fluorophenyl)-3-[3-[1-(oxan-2-yl)indazol-5-yl]oxypropyl]-1,3-oxazolidin-2-one

C24H25BrFN3O4 — CID 166836123

IUPAC5-(3-bromo-5-fluorophenyl)-3-[3-[1-(oxan-2-yl)indazol-5-yl]oxypropyl]-1,3-oxazolidin-2-one
SMILESO=C1OC(c2cc(F)cc(Br)c2)CN1CCCOc1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C24H25BrFN3O4/c25-18-10-16(11-19(26)13-18)22-15-28(24(30)33-22)7-3-9-31-20-5-6-21-17(12-20)14-27-29(21)23-4-1-2-8-32-23/h5-6,10-14,22-23H,1-4,7-9,15H2
InChIKeyLBBWLLYWWLOGOT-UHFFFAOYSA-N
MW518.38 g/mol
LogP5.60
Rot. Bonds7

About 5-(3-bromo-5-fluorophenyl)-3-[3-[1-(oxan-2-yl)indazol-5-yl]oxypropyl]-1,3-oxazolidin-2-one

5-(3-bromo-5-fluorophenyl)-3-[3-[1-(oxan-2-yl)indazol-5-yl]oxypropyl]-1,3-oxazolidin-2-one (PubChem CID 166836123) has the molecular formula C24H25BrFN3O4 and a molecular weight of 518.38 g/mol. Its IUPAC name is 5-(3-bromo-5-fluorophenyl)-3-[3-[1-(oxan-2-yl)indazol-5-yl]oxypropyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(3-bromo-5-fluorophenyl)-3-[3-[1-(oxan-2-yl)indazol-5-yl]oxypropyl]-1,3-oxazolidin-2-one
PubChem CID166836123
Molecular FormulaC24H25BrFN3O4
Molecular Weight518.38 g/mol
Exact Mass517.10
IUPAC Name5-(3-bromo-5-fluorophenyl)-3-[3-[1-(oxan-2-yl)indazol-5-yl]oxypropyl]-1,3-oxazolidin-2-one
SMILESO=C1OC(c2cc(F)cc(Br)c2)CN1CCCOc1ccc2c(cnn2C2CCCCO2)c1
InChIInChI=1S/C24H25BrFN3O4/c25-18-10-16(11-19(26)13-18)22-15-28(24(30)33-22)7-3-9-31-20-5-6-21-17(12-20)14-27-29(21)23-4-1-2-8-32-23/h5-6,10-14,22-23H,1-4,7-9,15H2
InChIKeyLBBWLLYWWLOGOT-UHFFFAOYSA-N
XLogP5.60
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.38
LogP ≤ 55.60
H-Bond Donors ≤ 50
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 5-(3-bromo-5-fluorophenyl)-3-[3-[1-(oxan-2-yl)indazol-5-yl]oxypropyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(3-bromo-5-fluorophenyl)-3-[3-[1-(oxan-2-yl)indazol-5-yl]oxypropyl]-1,3-oxazolidin-2-one (CID 166836123) is 5-(3-bromo-5-fluorophenyl)-3-[3-[1-(oxan-2-yl)indazol-5-yl]oxypropyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(3-bromo-5-fluorophenyl)-3-[3-[1-(oxan-2-yl)indazol-5-yl]oxypropyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(3-bromo-5-fluorophenyl)-3-[3-[1-(oxan-2-yl)indazol-5-yl]oxypropyl]-1,3-oxazolidin-2-one is O=C1OC(c2cc(F)cc(Br)c2)CN1CCCOc1ccc2c(cnn2C2CCCCO2)c1.
What is the InChIKey of 5-(3-bromo-5-fluorophenyl)-3-[3-[1-(oxan-2-yl)indazol-5-yl]oxypropyl]-1,3-oxazolidin-2-one?
The InChIKey is LBBWLLYWWLOGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFN3O4/c25-18-10-16(11-19(26)13-18)22-15-28(24(30)33-22)7-3-9-31-20-5-6-21-17(12-20)14-27-29(21)23-4-1-2-8-32-23/h5-6,10-14,22-23H,1-4,7-9,15H2.
What are the key properties of 5-(3-bromo-5-fluorophenyl)-3-[3-[1-(oxan-2-yl)indazol-5-yl]oxypropyl]-1,3-oxazolidin-2-one?
5-(3-bromo-5-fluorophenyl)-3-[3-[1-(oxan-2-yl)indazol-5-yl]oxypropyl]-1,3-oxazolidin-2-one has a molecular weight of 518.38 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-fluorophenyl)-3-[3-[1-(oxan-2-yl)indazol-5-yl]oxypropyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 166836123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).