1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

C22H21F2NO5 — CID 108726359

IUPAC1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cc(OC)c2c(c1)OC1(CCN(C(=O)c3ccc(F)cc3F)CC1)CC2=O
InChIInChI=1S/C22H21F2NO5/c1-28-14-10-18(29-2)20-17(26)12-22(30-19(20)11-14)5-7-25(8-6-22)21(27)15-4-3-13(23)9-16(15)24/h3-4,9-11H,5-8,12H2,1-2H3
InChIKeyQLFQOTSMRVVFNE-UHFFFAOYSA-N
MW417.41 g/mol
LogP3.62
Rot. Bonds3

About 1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one

1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108726359) has the molecular formula C22H21F2NO5 and a molecular weight of 417.41 g/mol. Its IUPAC name is 1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108726359
Molecular FormulaC22H21F2NO5
Molecular Weight417.41 g/mol
Exact Mass417.14
IUPAC Name1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1cc(OC)c2c(c1)OC1(CCN(C(=O)c3ccc(F)cc3F)CC1)CC2=O
InChIInChI=1S/C22H21F2NO5/c1-28-14-10-18(29-2)20-17(26)12-22(30-19(20)11-14)5-7-25(8-6-22)21(27)15-4-3-13(23)9-16(15)24/h3-4,9-11H,5-8,12H2,1-2H3
InChIKeyQLFQOTSMRVVFNE-UHFFFAOYSA-N
XLogP3.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,7-dimethoxy-1'-(4-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750376
1'-[2-(4-fluorophenyl)acetyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750385
1'-(3,4-dimethylbenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726277
5,7-dimethoxy-1'-(4-propan-2-ylbenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726292
1'-(3,6-dichloro-2-methoxybenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726253
1-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 108726339
1'-[(E)-but-2-enoyl]-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108750369
1'-(2,5-difluorobenzoyl)-6-methoxyspiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735739
5,7-dimethoxy-1'-(3-methyl-4-nitrobenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108726279
2-[2-(5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-2-oxoethyl]isoindole-1,3-dione
CID 108750406
butyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108726300
5,7-dimethoxy-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carbothioamide
CID 108780314

Frequently Asked Questions

What is the IUPAC name of 1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one (CID 108726359) is 1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is COc1cc(OC)c2c(c1)OC1(CCN(C(=O)c3ccc(F)cc3F)CC1)CC2=O.
What is the InChIKey of 1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is QLFQOTSMRVVFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2NO5/c1-28-14-10-18(29-2)20-17(26)12-22(30-19(20)11-14)5-7-25(8-6-22)21(27)15-4-3-13(23)9-16(15)24/h3-4,9-11H,5-8,12H2,1-2H3.
What are the key properties of 1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one?
1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 417.41 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(2,4-difluorobenzoyl)-5,7-dimethoxyspiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108726359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).