9-bromo-1'-methylsulfonyl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

C20H21BrN4O3S — CID 46859128

IUPAC9-bromo-1'-methylsulfonyl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCS(=O)(=O)N1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3cccnc3)=NN12
InChIInChI=1S/C20H21BrN4O3S/c1-29(26,27)24-9-6-20(7-10-24)25-18(16-11-15(21)4-5-19(16)28-20)12-17(23-25)14-3-2-8-22-13-14/h2-5,8,11,13,18H,6-7,9-10,12H2,1H3
InChIKeyRTZMJPHDCMELFN-UHFFFAOYSA-N
MW477.38 g/mol
LogP3.14
Rot. Bonds2

About 9-bromo-1'-methylsulfonyl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

9-bromo-1'-methylsulfonyl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 46859128) has the molecular formula C20H21BrN4O3S and a molecular weight of 477.38 g/mol. Its IUPAC name is 9-bromo-1'-methylsulfonyl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name9-bromo-1'-methylsulfonyl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID46859128
Molecular FormulaC20H21BrN4O3S
Molecular Weight477.38 g/mol
Exact Mass476.05
IUPAC Name9-bromo-1'-methylsulfonyl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCS(=O)(=O)N1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3cccnc3)=NN12
InChIInChI=1S/C20H21BrN4O3S/c1-29(26,27)24-9-6-20(7-10-24)25-18(16-11-15(21)4-5-19(16)28-20)12-17(23-25)14-3-2-8-22-13-14/h2-5,8,11,13,18H,6-7,9-10,12H2,1H3
InChIKeyRTZMJPHDCMELFN-UHFFFAOYSA-N
XLogP3.14
TPSA75.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(10bS)-9-bromo-1'-methylsulfonyl-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40977472
1'-benzyl-9-bromo-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4318018
(10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177478
9-bromo-1'-methyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3767629
1-[(10bS)-9-bromo-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41079817
9-bromo-1'-ethyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3719751
(10bR)-2-(3,4-dichlorophenyl)-1'-methylsulfonylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 41010745
1-[(10bR)-9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41066743
4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901215
1-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 135901218
9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3792370
2-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901163

Frequently Asked Questions

What is the IUPAC name of 9-bromo-1'-methylsulfonyl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of 9-bromo-1'-methylsulfonyl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 46859128) is 9-bromo-1'-methylsulfonyl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for 9-bromo-1'-methylsulfonyl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for 9-bromo-1'-methylsulfonyl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is CS(=O)(=O)N1CCC2(CC1)Oc1ccc(Br)cc1C1CC(c3cccnc3)=NN12.
What is the InChIKey of 9-bromo-1'-methylsulfonyl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is RTZMJPHDCMELFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3S/c1-29(26,27)24-9-6-20(7-10-24)25-18(16-11-15(21)4-5-19(16)28-20)12-17(23-25)14-3-2-8-22-13-14/h2-5,8,11,13,18H,6-7,9-10,12H2,1H3.
What are the key properties of 9-bromo-1'-methylsulfonyl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
9-bromo-1'-methylsulfonyl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 477.38 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1'-methylsulfonyl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 46859128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).