1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

C22H22BrNO5 — CID 108762640

IUPAC1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1OC)OC1(CCN(C(=O)c3cccc(Br)c3)CC1)CC2=O
InChIInChI=1S/C22H22BrNO5/c1-27-18-7-6-16-17(25)13-22(29-19(16)20(18)28-2)8-10-24(11-9-22)21(26)14-4-3-5-15(23)12-14/h3-7,12H,8-11,13H2,1-2H3
InChIKeyCKMSKCSLYYKUPC-UHFFFAOYSA-N
MW460.32 g/mol
LogP4.11
Rot. Bonds3

About 1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108762640) has the molecular formula C22H22BrNO5 and a molecular weight of 460.32 g/mol. Its IUPAC name is 1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108762640
Molecular FormulaC22H22BrNO5
Molecular Weight460.32 g/mol
Exact Mass459.07
IUPAC Name1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc2c(c1OC)OC1(CCN(C(=O)c3cccc(Br)c3)CC1)CC2=O
InChIInChI=1S/C22H22BrNO5/c1-27-18-7-6-16-17(25)13-22(29-19(16)20(18)28-2)8-10-24(11-9-22)21(26)14-4-3-5-15(23)12-14/h3-7,12H,8-11,13H2,1-2H3
InChIKeyCKMSKCSLYYKUPC-UHFFFAOYSA-N
XLogP4.11
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.32
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7,8-dimethoxy-1'-(3-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762635
1'-(3,4-dimethoxybenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762616
3-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile
CID 108740098
7,8-dimethoxy-1'-(4-pyrrol-1-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108739978
1'-(furan-2-carbonyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762631
7,8-dimethoxy-1'-(4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762628
[4-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)phenyl] ethyl carbonate
CID 108762613
methyl 2-(7,8-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoate
CID 108740066
1'-(2,4-dichlorobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108740027
7,8-dimethoxy-1'-(2-phenylacetyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762645
1'-[2-(2-ethoxyphenoxy)acetyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762684
1'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108762658

Frequently Asked Questions

What is the IUPAC name of 1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108762640) is 1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc2c(c1OC)OC1(CCN(C(=O)c3cccc(Br)c3)CC1)CC2=O.
What is the InChIKey of 1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is CKMSKCSLYYKUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO5/c1-27-18-7-6-16-17(25)13-22(29-19(16)20(18)28-2)8-10-24(11-9-22)21(26)14-4-3-5-15(23)12-14/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of 1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 460.32 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(3-bromobenzoyl)-7,8-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108762640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).