1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one

C20H18BrNO3 — CID 44770141

IUPAC1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3ccccc3)CC2)Oc2ccc(Br)cc21
InChIInChI=1S/C20H18BrNO3/c21-15-6-7-18-16(12-15)17(23)13-20(25-18)8-10-22(11-9-20)19(24)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyYUYCPKNVMJDKJM-UHFFFAOYSA-N
MW400.27 g/mol
LogP4.09
Rot. Bonds1

About 1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one

1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 44770141) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is 1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID44770141
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Name1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1CC2(CCN(C(=O)c3ccccc3)CC2)Oc2ccc(Br)cc21
InChIInChI=1S/C20H18BrNO3/c21-15-6-7-18-16(12-15)17(23)13-20(25-18)8-10-22(11-9-20)19(24)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2
InChIKeyYUYCPKNVMJDKJM-UHFFFAOYSA-N
XLogP4.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-benzoyl-6-fluorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 125498789
1'-(1,3-benzodioxole-5-carbonyl)-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760343
6-bromo-1'-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 100760349
6-bromo-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 100760356
1'-benzoyl-6-[(E)-4-hydroxy-3-oxobut-1-enyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 58147882
1'-(3-phenoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734202
6-bromo-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylic acid
CID 123756935
6'-bromospiro[1,3-dihydroindene-2,2'-3H-chromene]-4'-one
CID 58423986
1'-(2-bromobenzoyl)-6-chlorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758307
1'-[3-(trifluoromethyl)benzoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260579
4-oxospiro[3H-chromene-2,4'-piperidine]-1',6-dicarboxylic acid
CID 66782544
1'-(4-propan-2-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734251

Frequently Asked Questions

What is the IUPAC name of 1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one (CID 44770141) is 1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one is O=C1CC2(CCN(C(=O)c3ccccc3)CC2)Oc2ccc(Br)cc21.
What is the InChIKey of 1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is YUYCPKNVMJDKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3/c21-15-6-7-18-16(12-15)17(23)13-20(25-18)8-10-22(11-9-20)19(24)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2.
What are the key properties of 1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one?
1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 400.27 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 44770141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).