(10bR)-4'-phenyl-2-(4-phenylsulfanylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]

C33H30N2OS — CID 40922586

IUPAC(10bR)-4'-phenyl-2-(4-phenylsulfanylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
SMILESc1ccc(Sc2ccc(C3=NN4[C@H](C3)c3ccccc3OC43CCC(c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C33H30N2OS/c1-3-9-24(10-4-1)25-19-21-33(22-20-25)35-31(29-13-7-8-14-32(29)36-33)23-30(34-35)26-15-17-28(18-16-26)37-27-11-5-2-6-12-27/h1-18,25,31H,19-23H2/t25?,31-,33?/m1/s1
InChIKeyZOHWYGVJMYNKHX-LISILFMJSA-N
MW502.68 g/mol
LogP8.44
Rot. Bonds4

About (10bR)-4'-phenyl-2-(4-phenylsulfanylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]

(10bR)-4'-phenyl-2-(4-phenylsulfanylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (PubChem CID 40922586) has the molecular formula C33H30N2OS and a molecular weight of 502.68 g/mol. Its IUPAC name is (10bR)-4'-phenyl-2-(4-phenylsulfanylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].

Molecular Properties

Compound Name(10bR)-4'-phenyl-2-(4-phenylsulfanylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
PubChem CID40922586
Molecular FormulaC33H30N2OS
Molecular Weight502.68 g/mol
Exact Mass502.21
IUPAC Name(10bR)-4'-phenyl-2-(4-phenylsulfanylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
SMILESc1ccc(Sc2ccc(C3=NN4[C@H](C3)c3ccccc3OC43CCC(c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C33H30N2OS/c1-3-9-24(10-4-1)25-19-21-33(22-20-25)35-31(29-13-7-8-14-32(29)36-33)23-30(34-35)26-15-17-28(18-16-26)37-27-11-5-2-6-12-27/h1-18,25,31H,19-23H2/t25?,31-,33?/m1/s1
InChIKeyZOHWYGVJMYNKHX-LISILFMJSA-N
XLogP8.44
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3580048
(10bR)-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7408034
(10bS)-4'-phenyl-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7549414
(10bS)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 40910787
(10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 40925081
(10bR)-2-(4-bromophenyl)-4'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 8007627
2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane]
CID 3324617
2-(2,5-dimethylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3770937
2-(4-methylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3648151
2-(4-chlorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclopentane]
CID 3121719
2-(4-bromophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3497219
2-(4-fluorophenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 5146700

Frequently Asked Questions

What is the IUPAC name of (10bR)-4'-phenyl-2-(4-phenylsulfanylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The IUPAC name of (10bR)-4'-phenyl-2-(4-phenylsulfanylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (CID 40922586) is (10bR)-4'-phenyl-2-(4-phenylsulfanylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].
What is the SMILES notation for (10bR)-4'-phenyl-2-(4-phenylsulfanylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The canonical SMILES for (10bR)-4'-phenyl-2-(4-phenylsulfanylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is c1ccc(Sc2ccc(C3=NN4[C@H](C3)c3ccccc3OC43CCC(c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of (10bR)-4'-phenyl-2-(4-phenylsulfanylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The InChIKey is ZOHWYGVJMYNKHX-LISILFMJSA-N. The full InChI is InChI=1S/C33H30N2OS/c1-3-9-24(10-4-1)25-19-21-33(22-20-25)35-31(29-13-7-8-14-32(29)36-33)23-30(34-35)26-15-17-28(18-16-26)37-27-11-5-2-6-12-27/h1-18,25,31H,19-23H2/t25?,31-,33?/m1/s1.
What are the key properties of (10bR)-4'-phenyl-2-(4-phenylsulfanylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
(10bR)-4'-phenyl-2-(4-phenylsulfanylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] has a molecular weight of 502.68 g/mol, XLogP of 8.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10bR)-4'-phenyl-2-(4-phenylsulfanylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is sourced from PubChem (CID 40922586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).