9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

C27H20Br2N2O — CID 3131188

IUPAC9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCC1(c2ccc(Br)cc2)Oc2ccc(Br)cc2C2CC(c3ccc4ccccc4c3)=NN21
InChIInChI=1S/C27H20Br2N2O/c1-27(20-8-10-21(28)11-9-20)31-25(23-15-22(29)12-13-26(23)32-27)16-24(30-31)19-7-6-17-4-2-3-5-18(17)14-19/h2-15,25H,16H2,1H3
InChIKeyAAVCTENPRGFPPZ-UHFFFAOYSA-N
MW548.28 g/mol
LogP7.78
Rot. Bonds2

About 9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine

9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 3131188) has the molecular formula C27H20Br2N2O and a molecular weight of 548.28 g/mol. Its IUPAC name is 9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

Compound Name9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
PubChem CID3131188
Molecular FormulaC27H20Br2N2O
Molecular Weight548.28 g/mol
Exact Mass545.99
IUPAC Name9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
SMILESCC1(c2ccc(Br)cc2)Oc2ccc(Br)cc2C2CC(c3ccc4ccccc4c3)=NN21
InChIInChI=1S/C27H20Br2N2O/c1-27(20-8-10-21(28)11-9-20)31-25(23-15-22(29)12-13-26(23)32-27)16-24(30-31)19-7-6-17-4-2-3-5-18(17)14-19/h2-15,25H,16H2,1H3
InChIKeyAAVCTENPRGFPPZ-UHFFFAOYSA-N
XLogP7.78
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.28
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5R,10bS)-9-bromo-5-methyl-2-naphthalen-2-yl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 92643983
(5S,10bR)-9-bromo-2-(4-methoxyphenyl)-5-methyl-5-pyridin-4-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 92836822
9-bromo-2',2'-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-oxane]
CID 3450055
5-(4-bromophenyl)-9-chloro-2-(4-fluorophenyl)-5-methyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 75539230
5-(4-bromophenyl)-5-methyl-2-thiophen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 3121942
(5S,10bR)-5-methyl-2,5-diphenyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 98769083
2-(4-bromophenyl)-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 5095100
(5R,10bR)-5-(4-chlorophenyl)-5-methyl-2-(4-methylphenyl)-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 124815307
4',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,1'-cyclohexane]
CID 5029322
1',9-dimethyl-2-naphthalen-2-ylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 4018364
(10bR)-2-(4-bromophenyl)-9-chloro-5,5-dimethyl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine
CID 51413868
9-bromo-1'-methyl-2-(4-phenylphenyl)spiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]
CID 3767629

Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The IUPAC name of 9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine (CID 3131188) is 9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine.
What is the SMILES notation for 9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The canonical SMILES for 9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is CC1(c2ccc(Br)cc2)Oc2ccc(Br)cc2C2CC(c3ccc4ccccc4c3)=NN21.
What is the InChIKey of 9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
The InChIKey is AAVCTENPRGFPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Br2N2O/c1-27(20-8-10-21(28)11-9-20)31-25(23-15-22(29)12-13-26(23)32-27)16-24(30-31)19-7-6-17-4-2-3-5-18(17)14-19/h2-15,25H,16H2,1H3.
What are the key properties of 9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine?
9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 548.28 g/mol, XLogP of 7.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5-(4-bromophenyl)-5-methyl-2-naphthalen-2-yl-1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 3131188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).