4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol

C21H22BrN3O2 — CID 135901215

IUPAC4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
SMILESCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(O)cc3)=NN12
InChIInChI=1S/C21H22BrN3O2/c1-24-10-8-21(9-11-24)25-19(17-12-15(22)4-7-20(17)27-21)13-18(23-25)14-2-5-16(26)6-3-14/h2-7,12,19,26H,8-11,13H2,1H3/t19-/m0/s1
InChIKeyMRMUVQJMZHDEMM-IBGZPJMESA-N
MW428.33 g/mol
LogP4.12
Rot. Bonds1

About 4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol

4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol (PubChem CID 135901215) has the molecular formula C21H22BrN3O2 and a molecular weight of 428.33 g/mol. Its IUPAC name is 4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol.

Molecular Properties

Compound Name4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
PubChem CID135901215
Molecular FormulaC21H22BrN3O2
Molecular Weight428.33 g/mol
Exact Mass427.09
IUPAC Name4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
SMILESCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(O)cc3)=NN12
InChIInChI=1S/C21H22BrN3O2/c1-24-10-8-21(9-11-24)25-19(17-12-15(22)4-7-20(17)27-21)13-18(23-25)14-2-5-16(26)6-3-14/h2-7,12,19,26H,8-11,13H2,1H3/t19-/m0/s1
InChIKeyMRMUVQJMZHDEMM-IBGZPJMESA-N
XLogP4.12
TPSA48.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-bromo-1'-methyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3767629
(10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177478
1-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 135901218
(10bS)-2-(4-bromophenyl)-9-chloro-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40794046
2-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901163
ethyl 9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 135760387
1-[(10bR)-9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41066743
(10bS)-9-bromo-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177485
9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3792370
1-[(10bS)-9-bromo-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41079817
9-bromo-1'-ethyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3719751
9-bromo-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 4537126

Frequently Asked Questions

What is the IUPAC name of 4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol?
The IUPAC name of 4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol (CID 135901215) is 4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol.
What is the SMILES notation for 4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol?
The canonical SMILES for 4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol is CN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(O)cc3)=NN12.
What is the InChIKey of 4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol?
The InChIKey is MRMUVQJMZHDEMM-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22BrN3O2/c1-24-10-8-21(9-11-24)25-19(17-12-15(22)4-7-20(17)27-21)13-18(23-25)14-2-5-16(26)6-3-14/h2-7,12,19,26H,8-11,13H2,1H3/t19-/m0/s1.
What are the key properties of 4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol?
4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol has a molecular weight of 428.33 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol is sourced from PubChem (CID 135901215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).