ethyl (10bS)-9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate

C23H24ClN3O4 — CID 135901213

About ethyl (10bS)-9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate

ethyl (10bS)-9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate (PubChem CID 135901213) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is ethyl (10bS)-9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: ethyl (10bS)-9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
• PubChem CID: 135901213
• Molecular Formula: C23H24ClN3O4
• Molecular Weight: 441.92 g/mol
• Exact Mass: 441.15
• IUPAC Name: ethyl (10bS)-9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
• SMILES: CCOC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3ccc(O)cc3)=NN12
• InChI: InChI=1S/C23H24ClN3O4/c1-2-30-22(29)26-11-9-23(10-12-26)27-20(18-13-16(24)5-8-21(18)31-23)14-19(25-27)15-3-6-17(28)7-4-15/h3-8,13,20,28H,2,9-12,14H2,1H3/t20-/m0/s1
• InChIKey: AFKHGVPRYOWIBO-FQEVSTJZSA-N
• XLogP: 4.54
• TPSA: 74.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.92
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (10bS)-9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?

The IUPAC name of ethyl (10bS)-9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate (CID 135901213) is ethyl (10bS)-9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for ethyl (10bS)-9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?

The canonical SMILES for ethyl (10bS)-9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate is CCOC(=O)N1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3ccc(O)cc3)=NN12.

What is the InChIKey of ethyl (10bS)-9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?

The InChIKey is AFKHGVPRYOWIBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-2-30-22(29)26-11-9-23(10-12-26)27-20(18-13-16(24)5-8-21(18)31-23)14-19(25-27)15-3-6-17(28)7-4-15/h3-8,13,20,28H,2,9-12,14H2,1H3/t20-/m0/s1.

What are the key properties of ethyl (10bS)-9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?

ethyl (10bS)-9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate has a molecular weight of 441.92 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (10bS)-9-chloro-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 135901213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).