6-bromo-1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one

C22H20BrNO5 — CID 100760349

IUPAC6-bromo-1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)Oc2ccc(Br)cc21
InChIInChI=1S/C22H20BrNO5/c23-15-2-4-18-16(12-15)17(25)13-22(29-18)5-7-24(8-6-22)21(26)14-1-3-19-20(11-14)28-10-9-27-19/h1-4,11-12H,5-10,13H2
InChIKeyJTKLJUMWLBDUKS-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.86
Rot. Bonds1

About 6-bromo-1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one

6-bromo-1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 100760349) has the molecular formula C22H20BrNO5 and a molecular weight of 458.31 g/mol. Its IUPAC name is 6-bromo-1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-bromo-1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID100760349
Molecular FormulaC22H20BrNO5
Molecular Weight458.31 g/mol
Exact Mass457.05
IUPAC Name6-bromo-1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)Oc2ccc(Br)cc21
InChIInChI=1S/C22H20BrNO5/c23-15-2-4-18-16(12-15)17(25)13-22(29-18)5-7-24(8-6-22)21(26)14-1-3-19-20(11-14)28-10-9-27-19/h1-4,11-12H,5-10,13H2
InChIKeyJTKLJUMWLBDUKS-UHFFFAOYSA-N
XLogP3.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1'-(1,3-benzodioxole-5-carbonyl)-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760343
1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-7-hydroxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 100759580
1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164700156
1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770141
6-(pyrrolidine-1-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 69076705
6-bromo-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 100760356
4-oxospiro[3H-chromene-2,4'-piperidine]-1',6-dicarboxylic acid
CID 66782544
6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid
CID 123756935
1'-benzoyl-6-fluorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 125498789
tert-butyl 6-bromo-4-oxospiro[3H-chromene-2,4'-azepane]-1'-carboxylate
CID 67071399
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
[4-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate
CID 108735604

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-bromo-1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 100760349) is 6-bromo-1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-bromo-1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-bromo-1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one is O=C1CC2(CCN(C(=O)c3ccc4c(c3)OCCO4)CC2)Oc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is JTKLJUMWLBDUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNO5/c23-15-2-4-18-16(12-15)17(25)13-22(29-18)5-7-24(8-6-22)21(26)14-1-3-19-20(11-14)28-10-9-27-19/h1-4,11-12H,5-10,13H2.
What are the key properties of 6-bromo-1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
6-bromo-1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 458.31 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 100760349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).