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

C19H16BrN5O3 — CID 67119659

IUPAC3-(2H-benzotriazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C(c1ccc2n[nH]nc2c1)N1C(=O)c2cc(Br)ccc2OC12CCNCC2
InChIInChI=1S/C19H16BrN5O3/c20-12-2-4-16-13(10-12)18(27)25(19(28-16)5-7-21-8-6-19)17(26)11-1-3-14-15(9-11)23-24-22-14/h1-4,9-10,21H,5-8H2,(H,22,23,24)
InChIKeyMWLAGTAZPZLEPU-UHFFFAOYSA-N
MW442.27 g/mol
LogP2.48
Rot. Bonds1

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

3-(2H-benzotriazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 67119659) has the molecular formula C19H16BrN5O3 and a molecular weight of 442.27 g/mol. Its IUPAC name is 3-(2H-benzotriazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name3-(2H-benzotriazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID67119659
Molecular FormulaC19H16BrN5O3
Molecular Weight442.27 g/mol
Exact Mass441.04
IUPAC Name3-(2H-benzotriazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C(c1ccc2n[nH]nc2c1)N1C(=O)c2cc(Br)ccc2OC12CCNCC2
InChIInChI=1S/C19H16BrN5O3/c20-12-2-4-16-13(10-12)18(27)25(19(28-16)5-7-21-8-6-19)17(26)11-1-3-14-15(9-11)23-24-22-14/h1-4,9-10,21H,5-8H2,(H,22,23,24)
InChIKeyMWLAGTAZPZLEPU-UHFFFAOYSA-N
XLogP2.48
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2H-benzotriazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 3-(2H-benzotriazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one (CID 67119659) is 3-(2H-benzotriazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 3-(2H-benzotriazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 3-(2H-benzotriazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one is O=C(c1ccc2n[nH]nc2c1)N1C(=O)c2cc(Br)ccc2OC12CCNCC2.
What is the InChIKey of 3-(2H-benzotriazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is MWLAGTAZPZLEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O3/c20-12-2-4-16-13(10-12)18(27)25(19(28-16)5-7-21-8-6-19)17(26)11-1-3-14-15(9-11)23-24-22-14/h1-4,9-10,21H,5-8H2,(H,22,23,24).
What are the key properties of 3-(2H-benzotriazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one?
3-(2H-benzotriazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 442.27 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-benzotriazole-5-carbonyl)-6-bromospiro[1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 67119659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).