1'-(1,3-benzodioxole-5-carbonyl)-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one

C21H18BrNO5 — CID 100760343

IUPAC1'-(1,3-benzodioxole-5-carbonyl)-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)Oc2ccc(Br)cc21
InChIInChI=1S/C21H18BrNO5/c22-14-2-4-17-15(10-14)16(24)11-21(28-17)5-7-23(8-6-21)20(25)13-1-3-18-19(9-13)27-12-26-18/h1-4,9-10H,5-8,11-12H2
InChIKeyHGLYPBBRYYQGBN-UHFFFAOYSA-N
MW444.28 g/mol
LogP3.82
Rot. Bonds1

About 1'-(1,3-benzodioxole-5-carbonyl)-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one

1'-(1,3-benzodioxole-5-carbonyl)-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 100760343) has the molecular formula C21H18BrNO5 and a molecular weight of 444.28 g/mol. Its IUPAC name is 1'-(1,3-benzodioxole-5-carbonyl)-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(1,3-benzodioxole-5-carbonyl)-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID100760343
Molecular FormulaC21H18BrNO5
Molecular Weight444.28 g/mol
Exact Mass443.04
IUPAC Name1'-(1,3-benzodioxole-5-carbonyl)-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)Oc2ccc(Br)cc21
InChIInChI=1S/C21H18BrNO5/c22-14-2-4-17-15(10-14)16(24)11-21(28-17)5-7-23(8-6-21)20(25)13-1-3-18-19(9-13)27-12-26-18/h1-4,9-10H,5-8,11-12H2
InChIKeyHGLYPBBRYYQGBN-UHFFFAOYSA-N
XLogP3.82
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-bromo-1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760349
1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770141
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
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-(6-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] acetate
CID 108735604
1-(1,3-benzodioxole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251925
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

Frequently Asked Questions

What is the IUPAC name of 1'-(1,3-benzodioxole-5-carbonyl)-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(1,3-benzodioxole-5-carbonyl)-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one (CID 100760343) is 1'-(1,3-benzodioxole-5-carbonyl)-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(1,3-benzodioxole-5-carbonyl)-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(1,3-benzodioxole-5-carbonyl)-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one is O=C1CC2(CCN(C(=O)c3ccc4c(c3)OCO4)CC2)Oc2ccc(Br)cc21.
What is the InChIKey of 1'-(1,3-benzodioxole-5-carbonyl)-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is HGLYPBBRYYQGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNO5/c22-14-2-4-17-15(10-14)16(24)11-21(28-17)5-7-23(8-6-21)20(25)13-1-3-18-19(9-13)27-12-26-18/h1-4,9-10H,5-8,11-12H2.
What are the key properties of 1'-(1,3-benzodioxole-5-carbonyl)-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(1,3-benzodioxole-5-carbonyl)-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 444.28 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1,3-benzodioxole-5-carbonyl)-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 100760343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).