2-(4-bromophenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone

C21H26BrN3O3 — CID 91924589

IUPAC2-(4-bromophenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
SMILESCC(C)c1nnc(C2CN(C(=O)Cc3ccc(Br)cc3)CC23CCOCC3)o1
InChIInChI=1S/C21H26BrN3O3/c1-14(2)19-23-24-20(28-19)17-12-25(13-21(17)7-9-27-10-8-21)18(26)11-15-3-5-16(22)6-4-15/h3-6,14,17H,7-13H2,1-2H3
InChIKeyFSHZKBOAHNJWLW-UHFFFAOYSA-N
MW448.36 g/mol
LogP3.92
Rot. Bonds4

About 2-(4-bromophenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone

2-(4-bromophenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone (PubChem CID 91924589) has the molecular formula C21H26BrN3O3 and a molecular weight of 448.36 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
PubChem CID91924589
Molecular FormulaC21H26BrN3O3
Molecular Weight448.36 g/mol
Exact Mass447.12
IUPAC Name2-(4-bromophenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone
SMILESCC(C)c1nnc(C2CN(C(=O)Cc3ccc(Br)cc3)CC23CCOCC3)o1
InChIInChI=1S/C21H26BrN3O3/c1-14(2)19-23-24-20(28-19)17-12-25(13-21(17)7-9-27-10-8-21)18(26)11-15-3-5-16(22)6-4-15/h3-6,14,17H,7-13H2,1-2H3
InChIKeyFSHZKBOAHNJWLW-UHFFFAOYSA-N
XLogP3.92
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromophenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone (CID 91924589) is 2-(4-bromophenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone is CC(C)c1nnc(C2CN(C(=O)Cc3ccc(Br)cc3)CC23CCOCC3)o1.
What is the InChIKey of 2-(4-bromophenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is FSHZKBOAHNJWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O3/c1-14(2)19-23-24-20(28-19)17-12-25(13-21(17)7-9-27-10-8-21)18(26)11-15-3-5-16(22)6-4-15/h3-6,14,17H,7-13H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone?
2-(4-bromophenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 448.36 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[4-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-8-oxa-2-azaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 91924589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).