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

C21H22BrN3O — CID 3765560

IUPAC2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCN1CCC2(CC1)Oc1ccccc1C1CC(c3ccc(Br)cc3)=NN12
InChIInChI=1S/C21H22BrN3O/c1-24-12-10-21(11-13-24)25-19(17-4-2-3-5-20(17)26-21)14-18(23-25)15-6-8-16(22)9-7-15/h2-9,19H,10-14H2,1H3
InChIKeyMAJDYENNHADPAW-UHFFFAOYSA-N
MW412.33 g/mol
LogP4.41
Rot. Bonds1

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

2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 3765560) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID3765560
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC Name2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCN1CCC2(CC1)Oc1ccccc1C1CC(c3ccc(Br)cc3)=NN12
InChIInChI=1S/C21H22BrN3O/c1-24-12-10-21(11-13-24)25-19(17-4-2-3-5-20(17)26-21)14-18(23-25)15-6-8-16(22)9-7-15/h2-9,19H,10-14H2,1H3
InChIKeyMAJDYENNHADPAW-UHFFFAOYSA-N
XLogP4.41
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of 2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 3765560) is 2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for 2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for 2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is CN1CCC2(CC1)Oc1ccccc1C1CC(c3ccc(Br)cc3)=NN12.
What is the InChIKey of 2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is MAJDYENNHADPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O/c1-24-12-10-21(11-13-24)25-19(17-4-2-3-5-20(17)26-21)14-18(23-25)15-6-8-16(22)9-7-15/h2-9,19H,10-14H2,1H3.
What are the key properties of 2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 412.33 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 3765560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).