2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol

C22H25N3O2 — CID 135901148

IUPAC2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
SMILESCCN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccccc3O)=NN12
InChIInChI=1S/C22H25N3O2/c1-2-24-13-11-22(12-14-24)25-19(17-8-4-6-10-21(17)27-22)15-18(23-25)16-7-3-5-9-20(16)26/h3-10,19,26H,2,11-15H2,1H3/t19-/m1/s1
InChIKeyKSDCDKPXHAXVHI-LJQANCHMSA-N
MW363.46 g/mol
LogP3.75
Rot. Bonds2

About 2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol

2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol (PubChem CID 135901148) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol.

Molecular Properties

Compound Name2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
PubChem CID135901148
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
SMILESCCN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccccc3O)=NN12
InChIInChI=1S/C22H25N3O2/c1-2-24-13-11-22(12-14-24)25-19(17-8-4-6-10-21(17)27-22)15-18(23-25)16-7-3-5-9-20(16)26/h3-10,19,26H,2,11-15H2,1H3/t19-/m1/s1
InChIKeyKSDCDKPXHAXVHI-LJQANCHMSA-N
XLogP3.75
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Related Compounds

(10bR)-1'-ethyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41409769
(10bS)-2-(2,4-dichlorophenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7493915
2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901241
(10bS)-2-(2-chlorophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7407859
(10bS)-1'-benzyl-2-(2-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41033481
ethyl (10bS)-2-(2,5-dihydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 135901227
2-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901163
1'-benzyl-2-(2-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3826292
1'-propyl-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3898525
4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
CID 135701448
2-[(10bS)-1'-ethyl-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-4-methylphenol
CID 135901257
(10bR)-2-(2-methoxyphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7376274

Frequently Asked Questions

What is the IUPAC name of 2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol?
The IUPAC name of 2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol (CID 135901148) is 2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol.
What is the SMILES notation for 2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol?
The canonical SMILES for 2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol is CCN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccccc3O)=NN12.
What is the InChIKey of 2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol?
The InChIKey is KSDCDKPXHAXVHI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-2-24-13-11-22(12-14-24)25-19(17-8-4-6-10-21(17)27-22)15-18(23-25)16-7-3-5-9-20(16)26/h3-10,19,26H,2,11-15H2,1H3/t19-/m1/s1.
What are the key properties of 2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol?
2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol has a molecular weight of 363.46 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10bR)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol is sourced from PubChem (CID 135901148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).