tert-butyl (10bR)-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate

C25H28BrN3O3 — CID 175663526

IUPACtert-butyl (10bR)-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Br)cc3)=NN12
InChIInChI=1S/C25H28BrN3O3/c1-24(2,3)32-23(30)28-14-12-25(13-15-28)29-21(19-6-4-5-7-22(19)31-25)16-20(27-29)17-8-10-18(26)11-9-17/h4-11,21H,12-16H2,1-3H3/t21-/m1/s1
InChIKeyLOGPCPQIADCQTL-OAQYLSRUSA-N
MW498.42 g/mol
LogP5.72
Rot. Bonds1

About tert-butyl (10bR)-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate

tert-butyl (10bR)-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate (PubChem CID 175663526) has the molecular formula C25H28BrN3O3 and a molecular weight of 498.42 g/mol. Its IUPAC name is tert-butyl (10bR)-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (10bR)-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
PubChem CID175663526
Molecular FormulaC25H28BrN3O3
Molecular Weight498.42 g/mol
Exact Mass497.13
IUPAC Nametert-butyl (10bR)-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Br)cc3)=NN12
InChIInChI=1S/C25H28BrN3O3/c1-24(2,3)32-23(30)28-14-12-25(13-15-28)29-21(19-6-4-5-7-22(19)31-25)16-20(27-29)17-8-10-18(26)11-9-17/h4-11,21H,12-16H2,1-3H3/t21-/m1/s1
InChIKeyLOGPCPQIADCQTL-OAQYLSRUSA-N
XLogP5.72
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3497219
(10bR)-2-(4-bromophenyl)-4'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 8007627
(10bS)-2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7392269
1-[(10bR)-2-[4-(difluoromethoxy)phenyl]spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41035055
ethyl 9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate
CID 135760387
2-(4-bromophenyl)-5-tert-butyl-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 3891006
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
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)-1'-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 919442
2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 5095100
(10bR)-2-(4-chlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1388183
2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3648151

Frequently Asked Questions

What is the IUPAC name of tert-butyl (10bR)-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (10bR)-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate (CID 175663526) is tert-butyl (10bR)-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (10bR)-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (10bR)-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(Br)cc3)=NN12.
What is the InChIKey of tert-butyl (10bR)-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?
The InChIKey is LOGPCPQIADCQTL-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28BrN3O3/c1-24(2,3)32-23(30)28-14-12-25(13-15-28)29-21(19-6-4-5-7-22(19)31-25)16-20(27-29)17-8-10-18(26)11-9-17/h4-11,21H,12-16H2,1-3H3/t21-/m1/s1.
What are the key properties of tert-butyl (10bR)-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate?
tert-butyl (10bR)-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate has a molecular weight of 498.42 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (10bR)-2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 175663526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).