7,9-dibromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]

C21H20Br2N2O2 — CID 4261286

IUPAC7,9-dibromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
SMILESCOc1ccc(C2=NN3C(C2)c2cc(Br)cc(Br)c2OC32CCCC2)cc1
InChIInChI=1S/C21H20Br2N2O2/c1-26-15-6-4-13(5-7-15)18-12-19-16-10-14(22)11-17(23)20(16)27-21(25(19)24-18)8-2-3-9-21/h4-7,10-11,19H,2-3,8-9,12H2,1H3
InChIKeyUXPMNIDUSJASJT-UHFFFAOYSA-N
MW492.21 g/mol
LogP6.03
Rot. Bonds2

About 7,9-dibromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]

7,9-dibromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] (PubChem CID 4261286) has the molecular formula C21H20Br2N2O2 and a molecular weight of 492.21 g/mol. Its IUPAC name is 7,9-dibromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane].

Molecular Properties

Compound Name7,9-dibromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
PubChem CID4261286
Molecular FormulaC21H20Br2N2O2
Molecular Weight492.21 g/mol
Exact Mass489.99
IUPAC Name7,9-dibromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
SMILESCOc1ccc(C2=NN3C(C2)c2cc(Br)cc(Br)c2OC32CCCC2)cc1
InChIInChI=1S/C21H20Br2N2O2/c1-26-15-6-4-13(5-7-15)18-12-19-16-10-14(22)11-17(23)20(16)27-21(25(19)24-18)8-2-3-9-21/h4-7,10-11,19H,2-3,8-9,12H2,1H3
InChIKeyUXPMNIDUSJASJT-UHFFFAOYSA-N
XLogP6.03
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.21
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(10bR)-2-(4-bromophenyl)-7,9-dichlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 51648961
2-(4-bromophenyl)-7,9-dichlorospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 5000034
(5S,10bR)-7,9-dibromo-2-(4-bromophenyl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 124825484
(5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 40925801
(5S,10bS)-7,9-dibromo-5-(4-methoxyphenyl)-2-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 41051833
[7,9-dibromo-2-(4-bromophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
CID 51057137
9-bromo-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 4537126
(10bR)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7112941
(10bS)-2-(3,4-dimethoxyphenyl)-7-methoxyspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7112940
2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3497219
(5S,10bR)-9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 92836822
1-[2-(4-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 4687395

Frequently Asked Questions

What is the IUPAC name of 7,9-dibromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]?
The IUPAC name of 7,9-dibromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] (CID 4261286) is 7,9-dibromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane].
What is the SMILES notation for 7,9-dibromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]?
The canonical SMILES for 7,9-dibromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] is COc1ccc(C2=NN3C(C2)c2cc(Br)cc(Br)c2OC32CCCC2)cc1.
What is the InChIKey of 7,9-dibromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]?
The InChIKey is UXPMNIDUSJASJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Br2N2O2/c1-26-15-6-4-13(5-7-15)18-12-19-16-10-14(22)11-17(23)20(16)27-21(25(19)24-18)8-2-3-9-21/h4-7,10-11,19H,2-3,8-9,12H2,1H3.
What are the key properties of 7,9-dibromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]?
7,9-dibromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] has a molecular weight of 492.21 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dibromo-2-(4-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane] is sourced from PubChem (CID 4261286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).