1-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone

C22H22BrN3O3 — CID 135901218

About 1-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone

1-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone (PubChem CID 135901218) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is 1-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
• PubChem CID: 135901218
• Molecular Formula: C22H22BrN3O3
• Molecular Weight: 456.34 g/mol
• Exact Mass: 455.08
• IUPAC Name: 1-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
• SMILES: CC(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(O)cc3)=NN12
• InChI: InChI=1S/C22H22BrN3O3/c1-14(27)25-10-8-22(9-11-25)26-20(18-12-16(23)4-7-21(18)29-22)13-19(24-26)15-2-5-17(28)6-3-15/h2-7,12,20,28H,8-11,13H2,1H3/t20-/m1/s1
• InChIKey: DRUAWXLDXGXNPE-HXUWFJFHSA-N
• XLogP: 4.04
• TPSA: 65.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.34
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?

The IUPAC name of 1-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone (CID 135901218) is 1-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone.

What is the SMILES notation for 1-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?

The canonical SMILES for 1-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone is CC(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccc(O)cc3)=NN12.

What is the InChIKey of 1-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?

The InChIKey is DRUAWXLDXGXNPE-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-14(27)25-10-8-22(9-11-25)26-20(18-12-16(23)4-7-21(18)29-22)13-19(24-26)15-2-5-17(28)6-3-15/h2-7,12,20,28H,8-11,13H2,1H3/t20-/m1/s1.

What are the key properties of 1-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone?

1-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone has a molecular weight of 456.34 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 135901218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).