(5R,10bS)-9-bromo-2',2'-dimethyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]

C28H27BrN2O2 — CID 41066815

IUPAC(5R,10bS)-9-bromo-2',2'-dimethyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
SMILESCC1(C)C[C@@]2(CCO1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(-c4ccccc4)cc3)=NN12
InChIInChI=1S/C28H27BrN2O2/c1-27(2)18-28(14-15-32-27)31-25(23-16-22(29)12-13-26(23)33-28)17-24(30-31)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-13,16,25H,14-15,17-18H2,1-2H3/t25-,28+/m0/s1
InChIKeyBQLJCFYLBLENBT-LBNVMWSVSA-N
MW503.44 g/mol
LogP6.94
Rot. Bonds2

About (5R,10bS)-9-bromo-2',2'-dimethyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]

(5R,10bS)-9-bromo-2',2'-dimethyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] (PubChem CID 41066815) has the molecular formula C28H27BrN2O2 and a molecular weight of 503.44 g/mol. Its IUPAC name is (5R,10bS)-9-bromo-2',2'-dimethyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane].

Molecular Properties

Compound Name(5R,10bS)-9-bromo-2',2'-dimethyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
PubChem CID41066815
Molecular FormulaC28H27BrN2O2
Molecular Weight503.44 g/mol
Exact Mass502.13
IUPAC Name(5R,10bS)-9-bromo-2',2'-dimethyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
SMILESCC1(C)C[C@@]2(CCO1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(-c4ccccc4)cc3)=NN12
InChIInChI=1S/C28H27BrN2O2/c1-27(2)18-28(14-15-32-27)31-25(23-16-22(29)12-13-26(23)33-28)17-24(30-31)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-13,16,25H,14-15,17-18H2,1-2H3/t25-,28+/m0/s1
InChIKeyBQLJCFYLBLENBT-LBNVMWSVSA-N
XLogP6.94
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R,10bS)-9-bromo-2',2'-dimethyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-bromo-2',2'-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 3450055
(5S,10bS)-9-bromo-2-(4-methoxyphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 40925801
9-bromo-1'-methyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3767629
9-bromo-2',2'-dimethyl-2-(5-methylthiophen-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 5186297
(10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177478
(5R,10bR)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 25426332
9-bromo-1'-ethyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3719751
(10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 40925081
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
9-bromo-2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 4537126
4-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901215
2-(2,5-dimethylphenyl)-2',2'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 4669095

Frequently Asked Questions

What is the IUPAC name of (5R,10bS)-9-bromo-2',2'-dimethyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?
The IUPAC name of (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) is (5R,10bS)-9-bromo-2',2'-dimethyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane].
What is the SMILES notation for (5R,10bS)-9-bromo-2',2'-dimethyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?
The canonical SMILES for (5R,10bS)-9-bromo-2',2'-dimethyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] is CC1(C)C[C@@]2(CCO1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccc(-c4ccccc4)cc3)=NN12.
What is the InChIKey of (5R,10bS)-9-bromo-2',2'-dimethyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?
The InChIKey is BQLJCFYLBLENBT-LBNVMWSVSA-N. The full InChI is InChI=1S/C28H27BrN2O2/c1-27(2)18-28(14-15-32-27)31-25(23-16-22(29)12-13-26(23)33-28)17-24(30-31)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-13,16,25H,14-15,17-18H2,1-2H3/t25-,28+/m0/s1.
What are the key properties of (5R,10bS)-9-bromo-2',2'-dimethyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]?
(5R,10bS)-9-bromo-2',2'-dimethyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] has a molecular weight of 503.44 g/mol, XLogP of 6.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10bS)-9-bromo-2',2'-dimethyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane] is sourced from PubChem (CID 41066815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).