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

C17H18BrN3O4 — CID 44770122

IUPAC6-bromo-1'-(2-oxoimidazolidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1NCC(C(=O)N2CCC3(CC2)CC(=O)c2cc(Br)ccc2O3)N1
InChIInChI=1S/C17H18BrN3O4/c18-10-1-2-14-11(7-10)13(22)8-17(25-14)3-5-21(6-4-17)15(23)12-9-19-16(24)20-12/h1-2,7,12H,3-6,8-9H2,(H2,19,20,24)
InChIKeyVGSABWROYMLMES-UHFFFAOYSA-N
MW408.25 g/mol
LogP1.46
Rot. Bonds1

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

6-bromo-1'-(2-oxoimidazolidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 44770122) has the molecular formula C17H18BrN3O4 and a molecular weight of 408.25 g/mol. Its IUPAC name is 6-bromo-1'-(2-oxoimidazolidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name6-bromo-1'-(2-oxoimidazolidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID44770122
Molecular FormulaC17H18BrN3O4
Molecular Weight408.25 g/mol
Exact Mass407.05
IUPAC Name6-bromo-1'-(2-oxoimidazolidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESO=C1NCC(C(=O)N2CCC3(CC2)CC(=O)c2cc(Br)ccc2O3)N1
InChIInChI=1S/C17H18BrN3O4/c18-10-1-2-14-11(7-10)13(22)8-17(25-14)3-5-21(6-4-17)15(23)12-9-19-16(24)20-12/h1-2,7,12H,3-6,8-9H2,(H2,19,20,24)
InChIKeyVGSABWROYMLMES-UHFFFAOYSA-N
XLogP1.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1'-(2-oxoimidazolidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 6-bromo-1'-(2-oxoimidazolidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one (CID 44770122) is 6-bromo-1'-(2-oxoimidazolidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 6-bromo-1'-(2-oxoimidazolidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 6-bromo-1'-(2-oxoimidazolidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one is O=C1NCC(C(=O)N2CCC3(CC2)CC(=O)c2cc(Br)ccc2O3)N1.
What is the InChIKey of 6-bromo-1'-(2-oxoimidazolidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is VGSABWROYMLMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O4/c18-10-1-2-14-11(7-10)13(22)8-17(25-14)3-5-21(6-4-17)15(23)12-9-19-16(24)20-12/h1-2,7,12H,3-6,8-9H2,(H2,19,20,24).
What are the key properties of 6-bromo-1'-(2-oxoimidazolidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one?
6-bromo-1'-(2-oxoimidazolidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 408.25 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1'-(2-oxoimidazolidine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 44770122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).