[1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-oxopropan-2-yl] carbamate

C17H12BrFN4O5 — CID 175499026

IUPAC[1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-oxopropan-2-yl] carbamate
SMILESNC(=O)OC(C=O)Cc1nc(-c2ccc(Oc3ncc(Br)cc3F)cc2)no1
InChIInChI=1S/C17H12BrFN4O5/c18-10-5-13(19)16(21-7-10)26-11-3-1-9(2-4-11)15-22-14(28-23-15)6-12(8-24)27-17(20)25/h1-5,7-8,12H,6H2,(H2,20,25)
InChIKeyGDQPZHNQCSNHQB-UHFFFAOYSA-N
MW451.21 g/mol
LogP3.03
Rot. Bonds7

About [1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-oxopropan-2-yl] carbamate

[1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-oxopropan-2-yl] carbamate (PubChem CID 175499026) has the molecular formula C17H12BrFN4O5 and a molecular weight of 451.21 g/mol. Its IUPAC name is [1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-oxopropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-oxopropan-2-yl] carbamate
PubChem CID175499026
Molecular FormulaC17H12BrFN4O5
Molecular Weight451.21 g/mol
Exact Mass450.00
IUPAC Name[1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-oxopropan-2-yl] carbamate
SMILESNC(=O)OC(C=O)Cc1nc(-c2ccc(Oc3ncc(Br)cc3F)cc2)no1
InChIInChI=1S/C17H12BrFN4O5/c18-10-5-13(19)16(21-7-10)26-11-3-1-9(2-4-11)15-22-14(28-23-15)6-12(8-24)27-17(20)25/h1-5,7-8,12H,6H2,(H2,20,25)
InChIKeyGDQPZHNQCSNHQB-UHFFFAOYSA-N
XLogP3.03
TPSA130.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.21
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-oxopropan-2-yl] carbamate?
The IUPAC name of [1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-oxopropan-2-yl] carbamate (CID 175499026) is [1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-oxopropan-2-yl] carbamate.
What is the SMILES notation for [1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-oxopropan-2-yl] carbamate?
The canonical SMILES for [1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-oxopropan-2-yl] carbamate is NC(=O)OC(C=O)Cc1nc(-c2ccc(Oc3ncc(Br)cc3F)cc2)no1.
What is the InChIKey of [1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-oxopropan-2-yl] carbamate?
The InChIKey is GDQPZHNQCSNHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN4O5/c18-10-5-13(19)16(21-7-10)26-11-3-1-9(2-4-11)15-22-14(28-23-15)6-12(8-24)27-17(20)25/h1-5,7-8,12H,6H2,(H2,20,25).
What are the key properties of [1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-oxopropan-2-yl] carbamate?
[1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-oxopropan-2-yl] carbamate has a molecular weight of 451.21 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-[(5-bromo-3-fluoro-2-pyridinyl)oxy]phenyl]-1,2,4-oxadiazol-5-yl]-3-oxopropan-2-yl] carbamate is sourced from PubChem (CID 175499026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).