1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone

C21H22BrNO4 — CID 126473582

IUPAC1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)OCc2cc(Br)ccc2O3)cc1
InChIInChI=1S/C21H22BrNO4/c1-25-18-5-2-15(3-6-18)12-20(24)23-10-8-21(9-11-23)26-14-16-13-17(22)4-7-19(16)27-21/h2-7,13H,8-12,14H2,1H3
InChIKeyMTQGXKJBIGTCMG-UHFFFAOYSA-N
MW432.31 g/mol
LogP3.93
Rot. Bonds3

About 1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone

1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone (PubChem CID 126473582) has the molecular formula C21H22BrNO4 and a molecular weight of 432.31 g/mol. Its IUPAC name is 1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone
PubChem CID126473582
Molecular FormulaC21H22BrNO4
Molecular Weight432.31 g/mol
Exact Mass431.07
IUPAC Name1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)OCc2cc(Br)ccc2O3)cc1
InChIInChI=1S/C21H22BrNO4/c1-25-18-5-2-15(3-6-18)12-20(24)23-10-8-21(9-11-23)26-14-16-13-17(22)4-7-19(16)27-21/h2-7,13H,8-12,14H2,1H3
InChIKeyMTQGXKJBIGTCMG-UHFFFAOYSA-N
XLogP3.93
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-(6-chlorospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-phenylethanone
CID 126471832
1'-[2-(4-bromophenyl)acetyl]-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735714
6-(4-methoxyphenyl)-1'-methylspiro[4H-1,3-benzodioxine-2,4'-piperidine]
CID 126475482
3-(3,4-dimethoxyphenyl)-1-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-ylpropan-1-one
CID 126474746
2-(4-bromophenyl)-1-(4,4-dimethoxypiperidin-1-yl)ethanone
CID 112534855
1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 163310112
8-[2-(4-methoxyphenyl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668791
2-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone;hydrochloride
CID 17387901
1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)ethanone
CID 108544568
1-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 125024153
1-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methoxyphenyl)ethanone
CID 125024152
1-(8-bromospiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone
CID 70814253

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone?
The IUPAC name of 1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone (CID 126473582) is 1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCC3(CC2)OCc2cc(Br)ccc2O3)cc1.
What is the InChIKey of 1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone?
The InChIKey is MTQGXKJBIGTCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO4/c1-25-18-5-2-15(3-6-18)12-20(24)23-10-8-21(9-11-23)26-14-16-13-17(22)4-7-19(16)27-21/h2-7,13H,8-12,14H2,1H3.
What are the key properties of 1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone?
1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone has a molecular weight of 432.31 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-methoxyphenyl)ethanone is sourced from PubChem (CID 126473582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).