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

C21H20BrCl2N3O — CID 3391669

IUPAC9-bromo-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(Cl)c(Cl)c3)=NN12
InChIInChI=1S/C21H20BrCl2N3O/c1-26-8-6-21(7-9-26)27-19(15-11-14(22)3-5-20(15)28-21)12-18(25-27)13-2-4-16(23)17(24)10-13/h2-5,10-11,19H,6-9,12H2,1H3
InChIKeyOSMIARPOUGEAAF-UHFFFAOYSA-N
MW481.22 g/mol
LogP5.72
Rot. Bonds1

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

9-bromo-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 3391669) has the molecular formula C21H20BrCl2N3O and a molecular weight of 481.22 g/mol. Its IUPAC name is 9-bromo-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name9-bromo-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID3391669
Molecular FormulaC21H20BrCl2N3O
Molecular Weight481.22 g/mol
Exact Mass479.02
IUPAC Name9-bromo-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(Cl)c(Cl)c3)=NN12
InChIInChI=1S/C21H20BrCl2N3O/c1-26-8-6-21(7-9-26)27-19(15-11-14(22)3-5-20(15)28-21)12-18(25-27)13-2-4-16(23)17(24)10-13/h2-5,10-11,19H,6-9,12H2,1H3
InChIKeyOSMIARPOUGEAAF-UHFFFAOYSA-N
XLogP5.72
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.22
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of 9-bromo-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 3391669) is 9-bromo-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for 9-bromo-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for 9-bromo-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is CN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(Cl)c(Cl)c3)=NN12.
What is the InChIKey of 9-bromo-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is OSMIARPOUGEAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrCl2N3O/c1-26-8-6-21(7-9-26)27-19(15-11-14(22)3-5-20(15)28-21)12-18(25-27)13-2-4-16(23)17(24)10-13/h2-5,10-11,19H,6-9,12H2,1H3.
What are the key properties of 9-bromo-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
9-bromo-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 481.22 g/mol, XLogP of 5.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-(3,4-dichlorophenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 3391669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).