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

C24H28BrN3O2 — CID 41076121

IUPAC(10bS)-9-bromo-2-(2-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3OC)=NN12
InChIInChI=1S/C24H28BrN3O2/c1-3-12-27-13-10-24(11-14-27)28-21(19-15-17(25)8-9-23(19)30-24)16-20(26-28)18-6-4-5-7-22(18)29-2/h4-9,15,21H,3,10-14,16H2,1-2H3/t21-/m0/s1
InChIKeyGMMAWGWVQDMRHL-NRFANRHFSA-N
MW470.41 g/mol
LogP5.20
Rot. Bonds4

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

(10bS)-9-bromo-2-(2-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 41076121) has the molecular formula C24H28BrN3O2 and a molecular weight of 470.41 g/mol. Its IUPAC name is (10bS)-9-bromo-2-(2-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name(10bS)-9-bromo-2-(2-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID41076121
Molecular FormulaC24H28BrN3O2
Molecular Weight470.41 g/mol
Exact Mass469.14
IUPAC Name(10bS)-9-bromo-2-(2-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3OC)=NN12
InChIInChI=1S/C24H28BrN3O2/c1-3-12-27-13-10-24(11-14-27)28-21(19-15-17(25)8-9-23(19)30-24)16-20(26-28)18-6-4-5-7-22(18)29-2/h4-9,15,21H,3,10-14,16H2,1-2H3/t21-/m0/s1
InChIKeyGMMAWGWVQDMRHL-NRFANRHFSA-N
XLogP5.20
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(10bR)-2-(2-methoxyphenyl)-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7376274
2-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901163
9-bromo-1'-ethyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3719751
1'-benzyl-2-(2-methoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3826292
2-(2-chlorophenyl)-7-methoxy-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3279098
(10bS)-2-(2-chlorophenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7407859
4-[(10bS)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]-2-methoxyphenol
CID 135701448
(10bS)-9-bromo-1'-ethyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7493433
1-[(10bR)-9-bromo-2-(2,4-dimethoxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 41021259
9-bromo-2-(2,5-dimethylphenyl)-1'-ethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4308409
(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

Frequently Asked Questions

What is the IUPAC name of (10bS)-9-bromo-2-(2-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of (10bS)-9-bromo-2-(2-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 41076121) is (10bS)-9-bromo-2-(2-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for (10bS)-9-bromo-2-(2-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for (10bS)-9-bromo-2-(2-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is CCCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3OC)=NN12.
What is the InChIKey of (10bS)-9-bromo-2-(2-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is GMMAWGWVQDMRHL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28BrN3O2/c1-3-12-27-13-10-24(11-14-27)28-21(19-15-17(25)8-9-23(19)30-24)16-20(26-28)18-6-4-5-7-22(18)29-2/h4-9,15,21H,3,10-14,16H2,1-2H3/t21-/m0/s1.
What are the key properties of (10bS)-9-bromo-2-(2-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
(10bS)-9-bromo-2-(2-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 470.41 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-9-bromo-2-(2-methoxyphenyl)-1'-propylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 41076121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).