9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C24H28BrN3O — CID 3792370

About 9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 3792370) has the molecular formula C24H28BrN3O and a molecular weight of 454.41 g/mol. Its IUPAC name is 9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

• Compound Name: 9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
• PubChem CID: 3792370
• Molecular Formula: C24H28BrN3O
• Molecular Weight: 454.41 g/mol
• Exact Mass: 453.14
• IUPAC Name: 9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
• SMILES: Cc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC32CCN(C(C)C)CC2)cc1
• InChI: InChI=1S/C24H28BrN3O/c1-16(2)27-12-10-24(11-13-27)28-22(20-14-19(25)8-9-23(20)29-24)15-21(26-28)18-6-4-17(3)5-7-18/h4-9,14,16,22H,10-13,15H2,1-3H3
• InChIKey: OQEBPVSBGNBZFF-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 28.07 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.41
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

The IUPAC name of 9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 3792370) is 9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

What is the SMILES notation for 9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

The canonical SMILES for 9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is Cc1ccc(C2=NN3C(C2)c2cc(Br)ccc2OC32CCN(C(C)C)CC2)cc1.

What is the InChIKey of 9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

The InChIKey is OQEBPVSBGNBZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O/c1-16(2)27-12-10-24(11-13-27)28-22(20-14-19(25)8-9-23(20)29-24)15-21(26-28)18-6-4-17(3)5-7-18/h4-9,14,16,22H,10-13,15H2,1-3H3.

What are the key properties of 9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 454.41 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 3792370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).