8-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane

C21H23BrClNO3 — CID 11247980

IUPAC8-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESClc1ccc(COc2ccc(Br)cc2CN2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C21H23BrClNO3/c22-18-3-6-20(25-15-16-1-4-19(23)5-2-16)17(13-18)14-24-9-7-21(8-10-24)26-11-12-27-21/h1-6,13H,7-12,14-15H2
InChIKeyRGCSZVOLJTTZFN-UHFFFAOYSA-N
MW452.78 g/mol
LogP5.02
Rot. Bonds5

About 8-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 11247980) has the molecular formula C21H23BrClNO3 and a molecular weight of 452.78 g/mol. Its IUPAC name is 8-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID11247980
Molecular FormulaC21H23BrClNO3
Molecular Weight452.78 g/mol
Exact Mass451.05
IUPAC Name8-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESClc1ccc(COc2ccc(Br)cc2CN2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C21H23BrClNO3/c22-18-3-6-20(25-15-16-1-4-19(23)5-2-16)17(13-18)14-24-9-7-21(8-10-24)26-11-12-27-21/h1-6,13H,7-12,14-15H2
InChIKeyRGCSZVOLJTTZFN-UHFFFAOYSA-N
XLogP5.02
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.78
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 11247980) is 8-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane is Clc1ccc(COc2ccc(Br)cc2CN2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 8-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is RGCSZVOLJTTZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClNO3/c22-18-3-6-20(25-15-16-1-4-19(23)5-2-16)17(13-18)14-24-9-7-21(8-10-24)26-11-12-27-21/h1-6,13H,7-12,14-15H2.
What are the key properties of 8-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 452.78 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 11247980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).