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

C21H22BrN3O3S — CID 2045772

IUPAC(10bS)-9-bromo-1'-methylsulfonyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCS(=O)(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1C=C(c3ccccc3)NN12
InChIInChI=1S/C21H22BrN3O3S/c1-29(26,27)24-11-9-21(10-12-24)25-19(17-13-16(22)7-8-20(17)28-21)14-18(23-25)15-5-3-2-4-6-15/h2-8,13-14,19,23H,9-12H2,1H3/t19-/m0/s1
InChIKeyAKBUDGTUZYTZDN-IBGZPJMESA-N
MW476.40 g/mol
LogP3.50
Rot. Bonds2

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

(10bS)-9-bromo-1'-methylsulfonyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 2045772) has the molecular formula C21H22BrN3O3S and a molecular weight of 476.40 g/mol. Its IUPAC name is (10bS)-9-bromo-1'-methylsulfonyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name(10bS)-9-bromo-1'-methylsulfonyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID2045772
Molecular FormulaC21H22BrN3O3S
Molecular Weight476.40 g/mol
Exact Mass475.06
IUPAC Name(10bS)-9-bromo-1'-methylsulfonyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCS(=O)(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1C=C(c3ccccc3)NN12
InChIInChI=1S/C21H22BrN3O3S/c1-29(26,27)24-11-9-21(10-12-24)25-19(17-13-16(22)7-8-20(17)28-21)14-18(23-25)15-5-3-2-4-6-15/h2-8,13-14,19,23H,9-12H2,1H3/t19-/m0/s1
InChIKeyAKBUDGTUZYTZDN-IBGZPJMESA-N
XLogP3.50
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

9-bromo-1'-methyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4290055
9-bromo-2-(furan-2-yl)-1'-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 4290381
9-methoxy-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 4526624
1-[(10bR)-9-methyl-2-(4-methylphenyl)spiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 2040811
9-bromo-1'-methylsulfonyl-2-pyridin-3-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 46859128
(10bS)-9-bromo-1'-methylsulfonyl-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40977472
5-bromo-9'-chloro-2'-phenylspiro[1H-indole-3,5'-3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine]-2-one
CID 3586890
1-[(10bR)-2-(4-methoxyphenyl)-9-methylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 2048262
1-(7-methoxy-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl)ethanone
CID 4059824
(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
9-bromo-1'-ethyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3719751

Frequently Asked Questions

What is the IUPAC name of (10bS)-9-bromo-1'-methylsulfonyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of (10bS)-9-bromo-1'-methylsulfonyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 2045772) is (10bS)-9-bromo-1'-methylsulfonyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for (10bS)-9-bromo-1'-methylsulfonyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for (10bS)-9-bromo-1'-methylsulfonyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is CS(=O)(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1C=C(c3ccccc3)NN12.
What is the InChIKey of (10bS)-9-bromo-1'-methylsulfonyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is AKBUDGTUZYTZDN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22BrN3O3S/c1-29(26,27)24-11-9-21(10-12-24)25-19(17-13-16(22)7-8-20(17)28-21)14-18(23-25)15-5-3-2-4-6-15/h2-8,13-14,19,23H,9-12H2,1H3/t19-/m0/s1.
What are the key properties of (10bS)-9-bromo-1'-methylsulfonyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
(10bS)-9-bromo-1'-methylsulfonyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 476.40 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-9-bromo-1'-methylsulfonyl-2-phenylspiro[3,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 2045772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).