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

C22H22BrF2N3O2 — CID 3716424

IUPAC9-bromo-2-[4-(difluoromethoxy)phenyl]-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(OC(F)F)cc3)=NN12
InChIInChI=1S/C22H22BrF2N3O2/c1-27-10-8-22(9-11-27)28-19(17-12-15(23)4-7-20(17)30-22)13-18(26-28)14-2-5-16(6-3-14)29-21(24)25/h2-7,12,19,21H,8-11,13H2,1H3
InChIKeySDRHFZWQSGSKDH-UHFFFAOYSA-N
MW478.34 g/mol
LogP5.02
Rot. Bonds3

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

9-bromo-2-[4-(difluoromethoxy)phenyl]-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 3716424) has the molecular formula C22H22BrF2N3O2 and a molecular weight of 478.34 g/mol. Its IUPAC name is 9-bromo-2-[4-(difluoromethoxy)phenyl]-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name9-bromo-2-[4-(difluoromethoxy)phenyl]-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID3716424
Molecular FormulaC22H22BrF2N3O2
Molecular Weight478.34 g/mol
Exact Mass477.09
IUPAC Name9-bromo-2-[4-(difluoromethoxy)phenyl]-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(OC(F)F)cc3)=NN12
InChIInChI=1S/C22H22BrF2N3O2/c1-27-10-8-22(9-11-27)28-19(17-12-15(23)4-7-20(17)30-22)13-18(26-28)14-2-5-16(6-3-14)29-21(24)25/h2-7,12,19,21H,8-11,13H2,1H3
InChIKeySDRHFZWQSGSKDH-UHFFFAOYSA-N
XLogP5.02
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.34
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2-[4-(difluoromethoxy)phenyl]-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of 9-bromo-2-[4-(difluoromethoxy)phenyl]-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 3716424) is 9-bromo-2-[4-(difluoromethoxy)phenyl]-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for 9-bromo-2-[4-(difluoromethoxy)phenyl]-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for 9-bromo-2-[4-(difluoromethoxy)phenyl]-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is CN1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3ccc(OC(F)F)cc3)=NN12.
What is the InChIKey of 9-bromo-2-[4-(difluoromethoxy)phenyl]-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is SDRHFZWQSGSKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrF2N3O2/c1-27-10-8-22(9-11-27)28-19(17-12-15(23)4-7-20(17)30-22)13-18(26-28)14-2-5-16(6-3-14)29-21(24)25/h2-7,12,19,21H,8-11,13H2,1H3.
What are the key properties of 9-bromo-2-[4-(difluoromethoxy)phenyl]-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
9-bromo-2-[4-(difluoromethoxy)phenyl]-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 478.34 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2-[4-(difluoromethoxy)phenyl]-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 3716424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).