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

C21H22BrN3O — CID 1177478

IUPAC(10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3)=NN12
InChIInChI=1S/C21H22BrN3O/c1-24-11-9-21(10-12-24)25-19(17-13-16(22)7-8-20(17)26-21)14-18(23-25)15-5-3-2-4-6-15/h2-8,13,19H,9-12,14H2,1H3/t19-/m0/s1
InChIKeyHWUDVBHHSWCXAL-IBGZPJMESA-N
MW412.33 g/mol
LogP4.41
Rot. Bonds1

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

(10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (PubChem CID 1177478) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is (10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].

Molecular Properties

Compound Name(10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
PubChem CID1177478
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC Name(10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
SMILESCN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3)=NN12
InChIInChI=1S/C21H22BrN3O/c1-24-11-9-21(10-12-24)25-19(17-13-16(22)7-8-20(17)26-21)14-18(23-25)15-5-3-2-4-6-15/h2-8,13,19H,9-12,14H2,1H3/t19-/m0/s1
InChIKeyHWUDVBHHSWCXAL-IBGZPJMESA-N
XLogP4.41
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-bromo-1'-methyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3767629
4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901215
9-bromo-1'-ethyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3719751
2-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901163
(10bS)-2-(4-bromophenyl)-9-chloro-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 40794046
(10bS)-9-bromo-1'-methyl-2-(5-methylfuran-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177485
(10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 40925081
9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3792370
(10bS)-1'-methyl-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 919442
(5R,10bS)-9-bromo-2',2'-dimethyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 41066815
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
(10bR)-1'-methyl-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 919422

Frequently Asked Questions

What is the IUPAC name of (10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The IUPAC name of (10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] (CID 1177478) is (10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine].
What is the SMILES notation for (10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The canonical SMILES for (10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is CN1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3)=NN12.
What is the InChIKey of (10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
The InChIKey is HWUDVBHHSWCXAL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22BrN3O/c1-24-11-9-21(10-12-24)25-19(17-13-16(22)7-8-20(17)26-21)14-18(23-25)15-5-3-2-4-6-15/h2-8,13,19H,9-12,14H2,1H3/t19-/m0/s1.
What are the key properties of (10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]?
(10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] has a molecular weight of 412.33 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine] is sourced from PubChem (CID 1177478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).