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

C21H21BrFN3O — CID 3723094

IUPAC9-bromo-2-(4-fluorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(F)cc3)=NN12
InChIInChI=1S/C21H21BrFN3O/c1-25-10-8-21(9-11-25)26-19(17-12-15(22)4-7-20(17)27-21)13-18(24-26)14-2-5-16(23)6-3-14/h2-7,12,19H,8-11,13H2,1H3
InChIKeyNPELZOQXQVLAGO-UHFFFAOYSA-N
MW430.32 g/mol
LogP4.55
Rot. Bonds1

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

9-bromo-2-(4-fluorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 3723094) has the molecular formula C21H21BrFN3O and a molecular weight of 430.32 g/mol. Its IUPAC name is 9-bromo-2-(4-fluorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name9-bromo-2-(4-fluorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID3723094
Molecular FormulaC21H21BrFN3O
Molecular Weight430.32 g/mol
Exact Mass429.09
IUPAC Name9-bromo-2-(4-fluorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(F)cc3)=NN12
InChIInChI=1S/C21H21BrFN3O/c1-25-10-8-21(9-11-25)26-19(17-12-15(22)4-7-20(17)27-21)13-18(24-26)14-2-5-16(23)6-3-14/h2-7,12,19H,8-11,13H2,1H3
InChIKeyNPELZOQXQVLAGO-UHFFFAOYSA-N
XLogP4.55
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-(4-fluorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of 9-bromo-2-(4-fluorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 3723094) is 9-bromo-2-(4-fluorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for 9-bromo-2-(4-fluorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for 9-bromo-2-(4-fluorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is CN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(F)cc3)=NN12.
What is the InChIKey of 9-bromo-2-(4-fluorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is NPELZOQXQVLAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN3O/c1-25-10-8-21(9-11-25)26-19(17-12-15(22)4-7-20(17)27-21)13-18(24-26)14-2-5-16(23)6-3-14/h2-7,12,19H,8-11,13H2,1H3.
What are the key properties of 9-bromo-2-(4-fluorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
9-bromo-2-(4-fluorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 430.32 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-(4-fluorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 3723094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).