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

C33H30N2O — CID 3580048

IUPAC4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
SMILESc1ccc(-c2ccc(C3=NN4C(C3)c3ccccc3OC43CCC(c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C33H30N2O/c1-3-9-24(10-4-1)26-15-17-28(18-16-26)30-23-31-29-13-7-8-14-32(29)36-33(35(31)34-30)21-19-27(20-22-33)25-11-5-2-6-12-25/h1-18,27,31H,19-23H2
InChIKeyGTGKMLYEPMLEPM-UHFFFAOYSA-N
MW470.62 g/mol
LogP7.95
Rot. Bonds3

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

4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (PubChem CID 3580048) has the molecular formula C33H30N2O and a molecular weight of 470.62 g/mol. Its IUPAC name is 4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].

Molecular Properties

Compound Name4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
PubChem CID3580048
Molecular FormulaC33H30N2O
Molecular Weight470.62 g/mol
Exact Mass470.24
IUPAC Name4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
SMILESc1ccc(-c2ccc(C3=NN4C(C3)c3ccccc3OC43CCC(c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C33H30N2O/c1-3-9-24(10-4-1)26-15-17-28(18-16-26)30-23-31-29-13-7-8-14-32(29)36-33(35(31)34-30)21-19-27(20-22-33)25-11-5-2-6-12-25/h1-18,27,31H,19-23H2
InChIKeyGTGKMLYEPMLEPM-UHFFFAOYSA-N
XLogP7.95
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.62
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(10bR)-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7408034
(10bS)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 40910787
(10bR)-4'-phenyl-2-(4-phenylsulfanylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 40922586
(10bS)-4'-phenyl-2-pyridin-4-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 7549414
2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclododecane]
CID 3324617
(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-(2,5-dimethylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3770937
2-(4-phenylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3750158
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-phenyl-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3550996

Frequently Asked Questions

What is the IUPAC name of 4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The IUPAC name of 4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (CID 3580048) is 4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].
What is the SMILES notation for 4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The canonical SMILES for 4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is c1ccc(-c2ccc(C3=NN4C(C3)c3ccccc3OC43CCC(c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of 4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The InChIKey is GTGKMLYEPMLEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O/c1-3-9-24(10-4-1)26-15-17-28(18-16-26)30-23-31-29-13-7-8-14-32(29)36-33(35(31)34-30)21-19-27(20-22-33)25-11-5-2-6-12-25/h1-18,27,31H,19-23H2.
What are the key properties of 4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] has a molecular weight of 470.62 g/mol, XLogP of 7.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is sourced from PubChem (CID 3580048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).