4-[(10bS)-9-chloro-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol

C23H26ClN3O3 — CID 135901233

About 4-[(10bS)-9-chloro-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol

4-[(10bS)-9-chloro-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol (PubChem CID 135901233) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 4-[(10bS)-9-chloro-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 4-[(10bS)-9-chloro-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
• PubChem CID: 135901233
• Molecular Formula: C23H26ClN3O3
• Molecular Weight: 427.93 g/mol
• Exact Mass: 427.17
• IUPAC Name: 4-[(10bS)-9-chloro-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
• SMILES: CCN1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3ccc(O)c(OC)c3)=NN12
• InChI: InChI=1S/C23H26ClN3O3/c1-3-26-10-8-23(9-11-26)27-19(17-13-16(24)5-7-21(17)30-23)14-18(25-27)15-4-6-20(28)22(12-15)29-2/h4-7,12-13,19,28H,3,8-11,14H2,1-2H3/t19-/m0/s1
• InChIKey: PJBUCHFCRLAKOC-IBGZPJMESA-N
• XLogP: 4.41
• TPSA: 57.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.93
LogP ≤ 5	4.41
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 4-[(10bS)-9-chloro-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol?

The IUPAC name of 4-[(10bS)-9-chloro-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol (CID 135901233) is 4-[(10bS)-9-chloro-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol.

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

The canonical SMILES for 4-[(10bS)-9-chloro-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol is CCN1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3ccc(O)c(OC)c3)=NN12.

What is the InChIKey of 4-[(10bS)-9-chloro-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol?

The InChIKey is PJBUCHFCRLAKOC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-3-26-10-8-23(9-11-26)27-19(17-13-16(24)5-7-21(17)30-23)14-18(25-27)15-4-6-20(28)22(12-15)29-2/h4-7,12-13,19,28H,3,8-11,14H2,1-2H3/t19-/m0/s1.

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

4-[(10bS)-9-chloro-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol has a molecular weight of 427.93 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(10bS)-9-chloro-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol is sourced from PubChem (CID 135901233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).