(5S,10bS)-9-bromo-2-(4-fluorophenyl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol

C23H22BrFN2O2 — CID 98132456

IUPAC(5S,10bS)-9-bromo-2-(4-fluorophenyl)-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(c3ccc(F)cc3)=NN12
InChIInChI=1S/C23H22BrFN2O2/c1-22(2)11-17(28)12-23(13-22)27-20(18-9-15(24)5-8-21(18)29-23)10-19(26-27)14-3-6-16(25)7-4-14/h3-9,12,20,28H,10-11,13H2,1-2H3/t20-,23+/m0/s1
InChIKeyPRHICMFHGQFLPI-NZQKXSOJSA-N
MW457.34 g/mol
LogP6.09
Rot. Bonds1

About (5S,10bS)-9-bromo-2-(4-fluorophenyl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol

(5S,10bS)-9-bromo-2-(4-fluorophenyl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol (PubChem CID 98132456) has the molecular formula C23H22BrFN2O2 and a molecular weight of 457.34 g/mol. Its IUPAC name is (5S,10bS)-9-bromo-2-(4-fluorophenyl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol.

Molecular Properties

Compound Name(5S,10bS)-9-bromo-2-(4-fluorophenyl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
PubChem CID98132456
Molecular FormulaC23H22BrFN2O2
Molecular Weight457.34 g/mol
Exact Mass456.08
IUPAC Name(5S,10bS)-9-bromo-2-(4-fluorophenyl)-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(c3ccc(F)cc3)=NN12
InChIInChI=1S/C23H22BrFN2O2/c1-22(2)11-17(28)12-23(13-22)27-20(18-9-15(24)5-8-21(18)29-23)10-19(26-27)14-3-6-16(25)7-4-14/h3-9,12,20,28H,10-11,13H2,1-2H3/t20-,23+/m0/s1
InChIKeyPRHICMFHGQFLPI-NZQKXSOJSA-N
XLogP6.09
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.34
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
5',5'-dimethyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
CID 5189167
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-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 4537126
5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 75539230
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'-methyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3767629
(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
9-bromo-2-thiophen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol
CID 3421785
(10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 51413868
1-[(10bR)-9-bromo-2-(4-hydroxyphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]-1'-yl]ethanone
CID 135901218
(10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177478

Frequently Asked Questions

What is the IUPAC name of (5S,10bS)-9-bromo-2-(4-fluorophenyl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol?
The IUPAC name of (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) is (5S,10bS)-9-bromo-2-(4-fluorophenyl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol.
What is the SMILES notation for (5S,10bS)-9-bromo-2-(4-fluorophenyl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol?
The canonical SMILES for (5S,10bS)-9-bromo-2-(4-fluorophenyl)-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(c3ccc(F)cc3)=NN12.
What is the InChIKey of (5S,10bS)-9-bromo-2-(4-fluorophenyl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol?
The InChIKey is PRHICMFHGQFLPI-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H22BrFN2O2/c1-22(2)11-17(28)12-23(13-22)27-20(18-9-15(24)5-8-21(18)29-23)10-19(26-27)14-3-6-16(25)7-4-14/h3-9,12,20,28H,10-11,13H2,1-2H3/t20-,23+/m0/s1.
What are the key properties of (5S,10bS)-9-bromo-2-(4-fluorophenyl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol?
(5S,10bS)-9-bromo-2-(4-fluorophenyl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol has a molecular weight of 457.34 g/mol, XLogP of 6.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10bS)-9-bromo-2-(4-fluorophenyl)-5',5'-dimethylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-cyclohexene]-1'-ol is sourced from PubChem (CID 98132456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).