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

C20H19BrFNO3 — CID 126473029

IUPAC1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCC2(CC1)OCc1cc(Br)ccc1O2
InChIInChI=1S/C20H19BrFNO3/c21-16-3-6-18-15(12-16)13-25-20(26-18)7-9-23(10-8-20)19(24)11-14-1-4-17(22)5-2-14/h1-6,12H,7-11,13H2
InChIKeyDBOREVORNGHYCO-UHFFFAOYSA-N
MW420.28 g/mol
LogP4.06
Rot. Bonds2

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

1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)ethanone (PubChem CID 126473029) has the molecular formula C20H19BrFNO3 and a molecular weight of 420.28 g/mol. Its IUPAC name is 1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)ethanone
PubChem CID126473029
Molecular FormulaC20H19BrFNO3
Molecular Weight420.28 g/mol
Exact Mass419.05
IUPAC Name1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCC2(CC1)OCc1cc(Br)ccc1O2
InChIInChI=1S/C20H19BrFNO3/c21-16-3-6-18-15(12-16)13-25-20(26-18)7-9-23(10-8-20)19(24)11-14-1-4-17(22)5-2-14/h1-6,12H,7-11,13H2
InChIKeyDBOREVORNGHYCO-UHFFFAOYSA-N
XLogP4.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.28
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)ethanone (CID 126473029) is 1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1CCC2(CC1)OCc1cc(Br)ccc1O2.
What is the InChIKey of 1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)ethanone?
The InChIKey is DBOREVORNGHYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFNO3/c21-16-3-6-18-15(12-16)13-25-20(26-18)7-9-23(10-8-20)19(24)11-14-1-4-17(22)5-2-14/h1-6,12H,7-11,13H2.
What are the key properties of 1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)ethanone?
1-(6-bromospiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)ethanone has a molecular weight of 420.28 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 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-fluorophenyl)ethanone is sourced from PubChem (CID 126473029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).