(10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C27H26ClN3O — CID 41033481

About (10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

(10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 41033481) has the molecular formula C27H26ClN3O and a molecular weight of 443.98 g/mol. Its IUPAC name is (10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

• Compound Name: (10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
• PubChem CID: 41033481
• Molecular Formula: C27H26ClN3O
• Molecular Weight: 443.98 g/mol
• Exact Mass: 443.18
• IUPAC Name: (10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
• SMILES: Clc1ccccc1C1=NN2[C@@H](C1)c1ccccc1OC21CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C27H26ClN3O/c28-23-12-6-4-10-21(23)24-18-25-22-11-5-7-13-26(22)32-27(31(25)29-24)14-16-30(17-15-27)19-20-8-2-1-3-9-20/h1-13,25H,14-19H2/t25-/m0/s1
• InChIKey: IHEQFHABQCJACT-VWLOTQADSA-N
• XLogP: 5.88
• TPSA: 28.07 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.98
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

The IUPAC name of (10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 41033481) is (10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

What is the SMILES notation for (10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

The canonical SMILES for (10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is Clc1ccccc1C1=NN2[C@@H](C1)c1ccccc1OC21CCN(Cc2ccccc2)CC1.

What is the InChIKey of (10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

The InChIKey is IHEQFHABQCJACT-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26ClN3O/c28-23-12-6-4-10-21(23)24-18-25-22-11-5-7-13-26(22)32-27(31(25)29-24)14-16-30(17-15-27)19-20-8-2-1-3-9-20/h1-13,25H,14-19H2/t25-/m0/s1.

What are the key properties of (10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?

(10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 443.98 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 41033481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).