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

C20H17BrN4O3 — CID 67119746

IUPAC3-(3H-benzimidazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C(c1ccc2nc[nH]c2c1)N1C(=O)c2cc(Br)ccc2OC12CCNCC2
InChIInChI=1S/C20H17BrN4O3/c21-13-2-4-17-14(10-13)19(27)25(20(28-17)5-7-22-8-6-20)18(26)12-1-3-15-16(9-12)24-11-23-15/h1-4,9-11,22H,5-8H2,(H,23,24)
InChIKeyCOKDXYKNGQUWJJ-UHFFFAOYSA-N
MW441.29 g/mol
LogP3.08
Rot. Bonds1

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

3-(3H-benzimidazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 67119746) has the molecular formula C20H17BrN4O3 and a molecular weight of 441.29 g/mol. Its IUPAC name is 3-(3H-benzimidazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name3-(3H-benzimidazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID67119746
Molecular FormulaC20H17BrN4O3
Molecular Weight441.29 g/mol
Exact Mass440.05
IUPAC Name3-(3H-benzimidazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C(c1ccc2nc[nH]c2c1)N1C(=O)c2cc(Br)ccc2OC12CCNCC2
InChIInChI=1S/C20H17BrN4O3/c21-13-2-4-17-14(10-13)19(27)25(20(28-17)5-7-22-8-6-20)18(26)12-1-3-15-16(9-12)24-11-23-15/h1-4,9-11,22H,5-8H2,(H,23,24)
InChIKeyCOKDXYKNGQUWJJ-UHFFFAOYSA-N
XLogP3.08
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 3-(3H-benzimidazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one (CID 67119746) is 3-(3H-benzimidazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 3-(3H-benzimidazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 3-(3H-benzimidazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one is O=C(c1ccc2nc[nH]c2c1)N1C(=O)c2cc(Br)ccc2OC12CCNCC2.
What is the InChIKey of 3-(3H-benzimidazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is COKDXYKNGQUWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O3/c21-13-2-4-17-14(10-13)19(27)25(20(28-17)5-7-22-8-6-20)18(26)12-1-3-15-16(9-12)24-11-23-15/h1-4,9-11,22H,5-8H2,(H,23,24).
What are the key properties of 3-(3H-benzimidazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
3-(3H-benzimidazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 441.29 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 67119746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).