(10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]

C28H27BrN2O — CID 40925081

IUPAC(10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
SMILESCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C28H27BrN2O/c1-19-7-9-22(10-8-19)25-18-26-24-17-23(29)11-12-27(24)32-28(31(26)30-25)15-13-21(14-16-28)20-5-3-2-4-6-20/h2-12,17,21,26H,13-16,18H2,1H3/t21?,26-,28?/m0/s1
InChIKeyWZRWOUXAZFCPJO-HTHCSZCSSA-N
MW487.44 g/mol
LogP7.36
Rot. Bonds2

About (10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]

(10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (PubChem CID 40925081) has the molecular formula C28H27BrN2O and a molecular weight of 487.44 g/mol. Its IUPAC name is (10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].

Molecular Properties

Compound Name(10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
PubChem CID40925081
Molecular FormulaC28H27BrN2O
Molecular Weight487.44 g/mol
Exact Mass486.13
IUPAC Name(10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
SMILESCc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCC(c3ccccc3)CC2)cc1
InChIInChI=1S/C28H27BrN2O/c1-19-7-9-22(10-8-19)25-18-26-24-17-23(29)11-12-27(24)32-28(31(26)30-25)15-13-21(14-16-28)20-5-3-2-4-6-20/h2-12,17,21,26H,13-16,18H2,1H3/t21?,26-,28?/m0/s1
InChIKeyWZRWOUXAZFCPJO-HTHCSZCSSA-N
XLogP7.36
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.44
LogP ≤ 57.36
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
4'-phenyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3580048
9-bromo-1'-methyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3767629
(10bS)-9-bromo-1'-methyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 1177478
9-bromo-2-(4-methylphenyl)-1'-propan-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3792370
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
(10bS)-2-(4-chlorophenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 40910787
(10bR)-2-(4-bromophenyl)-4'-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 8007627
9-bromo-1'-ethyl-2-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3719751
(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-(2,5-dimethylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 3770937

Frequently Asked Questions

What is the IUPAC name of (10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The IUPAC name of (10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] (CID 40925081) is (10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane].
What is the SMILES notation for (10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The canonical SMILES for (10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is Cc1ccc(C2=NN3[C@@H](C2)c2cc(Br)ccc2OC32CCC(c3ccccc3)CC2)cc1.
What is the InChIKey of (10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
The InChIKey is WZRWOUXAZFCPJO-HTHCSZCSSA-N. The full InChI is InChI=1S/C28H27BrN2O/c1-19-7-9-22(10-8-19)25-18-26-24-17-23(29)11-12-27(24)32-28(31(26)30-25)15-13-21(14-16-28)20-5-3-2-4-6-20/h2-12,17,21,26H,13-16,18H2,1H3/t21?,26-,28?/m0/s1.
What are the key properties of (10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]?
(10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] has a molecular weight of 487.44 g/mol, XLogP of 7.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-9-bromo-2-(4-methylphenyl)-4'-phenylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane] is sourced from PubChem (CID 40925081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).