(5S,10bR)-9-bromo-2-(furan-2-yl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol

C21H21BrN2O3 — CID 98131387

IUPAC(5S,10bR)-9-bromo-2-(furan-2-yl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
SMILESCC1(C)CC(O)=C[C@]2(C1)Oc1ccc(Br)cc1[C@H]1CC(c3ccco3)=NN12
InChIInChI=1S/C21H21BrN2O3/c1-20(2)10-14(25)11-21(12-20)24-17(9-16(23-24)19-4-3-7-26-19)15-8-13(22)5-6-18(15)27-21/h3-8,11,17,25H,9-10,12H2,1-2H3/t17-,21-/m1/s1
InChIKeyUYTFVWTXOWFVPB-DYESRHJHSA-N
MW429.31 g/mol
LogP5.54
Rot. Bonds1

About (5S,10bR)-9-bromo-2-(furan-2-yl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol

(5S,10bR)-9-bromo-2-(furan-2-yl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol (PubChem CID 98131387) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is (5S,10bR)-9-bromo-2-(furan-2-yl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol.

Molecular Properties

Compound Name(5S,10bR)-9-bromo-2-(furan-2-yl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
PubChem CID98131387
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name(5S,10bR)-9-bromo-2-(furan-2-yl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
SMILESCC1(C)CC(O)=C[C@]2(C1)Oc1ccc(Br)cc1[C@H]1CC(c3ccco3)=NN12
InChIInChI=1S/C21H21BrN2O3/c1-20(2)10-14(25)11-21(12-20)24-17(9-16(23-24)19-4-3-7-26-19)15-8-13(22)5-6-18(15)27-21/h3-8,11,17,25H,9-10,12H2,1-2H3/t17-,21-/m1/s1
InChIKeyUYTFVWTXOWFVPB-DYESRHJHSA-N
XLogP5.54
TPSA58.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S,10bR)-9-bromo-2-(furan-2-yl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol 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

(5S,10bS)-9-bromo-2-(4-fluorophenyl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
CID 98132456
5',5'-dimethyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
CID 5189167
1-[9-bromo-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 3714091
(10bS)-9-bromo-1'-ethyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 7493433
(10bS)-9-bromo-1'-ethyl-2-(furan-2-yl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidin-1-ium]
CID 7493432
9-bromo-2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
CID 3792371
9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
CID 3421785
(5S,10bS)-9-bromo-2-(furan-2-yl)-5-phenyl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 1417171
2-[(10bS)-9-bromo-1'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-2-yl]phenol
CID 135901163
(5S,10bS)-9-bromo-2-(furan-2-yl)-5-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 92836450
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-(furan-2-yl)-5-thiophen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 3326556

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-9-bromo-2-(furan-2-yl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol?
The IUPAC name of (5S,10bR)-9-bromo-2-(furan-2-yl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol (CID 98131387) is (5S,10bR)-9-bromo-2-(furan-2-yl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol.
What is the SMILES notation for (5S,10bR)-9-bromo-2-(furan-2-yl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol?
The canonical SMILES for (5S,10bR)-9-bromo-2-(furan-2-yl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol is CC1(C)CC(O)=C[C@]2(C1)Oc1ccc(Br)cc1[C@H]1CC(c3ccco3)=NN12.
What is the InChIKey of (5S,10bR)-9-bromo-2-(furan-2-yl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol?
The InChIKey is UYTFVWTXOWFVPB-DYESRHJHSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-20(2)10-14(25)11-21(12-20)24-17(9-16(23-24)19-4-3-7-26-19)15-8-13(22)5-6-18(15)27-21/h3-8,11,17,25H,9-10,12H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of (5S,10bR)-9-bromo-2-(furan-2-yl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol?
(5S,10bR)-9-bromo-2-(furan-2-yl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol has a molecular weight of 429.31 g/mol, XLogP of 5.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bR)-9-bromo-2-(furan-2-yl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol is sourced from PubChem (CID 98131387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).