3-(4-bromophenyl)-1-methyl-6-(4-methylphenyl)-2,3-diazaspiro[4.5]deca-1,6,9-triene-4,8-dione

C22H17BrN2O2 — CID 155550043

IUPAC3-(4-bromophenyl)-1-methyl-6-(4-methylphenyl)-2,3-diazaspiro[4.5]deca-1,6,9-triene-4,8-dione
SMILESCC1=NN(c2ccc(Br)cc2)C(=O)C12C=CC(=O)C=C2c1ccc(C)cc1
InChIInChI=1S/C22H17BrN2O2/c1-14-3-5-16(6-4-14)20-13-19(26)11-12-22(20)15(2)24-25(21(22)27)18-9-7-17(23)8-10-18/h3-13H,1-2H3
InChIKeyGEIVBFUWTDCPDW-UHFFFAOYSA-N
MW421.29 g/mol
LogP4.69
Rot. Bonds2

About 3-(4-bromophenyl)-1-methyl-6-(4-methylphenyl)-2,3-diazaspiro[4.5]deca-1,6,9-triene-4,8-dione

3-(4-bromophenyl)-1-methyl-6-(4-methylphenyl)-2,3-diazaspiro[4.5]deca-1,6,9-triene-4,8-dione (PubChem CID 155550043) has the molecular formula C22H17BrN2O2 and a molecular weight of 421.29 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-methyl-6-(4-methylphenyl)-2,3-diazaspiro[4.5]deca-1,6,9-triene-4,8-dione.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-methyl-6-(4-methylphenyl)-2,3-diazaspiro[4.5]deca-1,6,9-triene-4,8-dione
PubChem CID155550043
Molecular FormulaC22H17BrN2O2
Molecular Weight421.29 g/mol
Exact Mass420.05
IUPAC Name3-(4-bromophenyl)-1-methyl-6-(4-methylphenyl)-2,3-diazaspiro[4.5]deca-1,6,9-triene-4,8-dione
SMILESCC1=NN(c2ccc(Br)cc2)C(=O)C12C=CC(=O)C=C2c1ccc(C)cc1
InChIInChI=1S/C22H17BrN2O2/c1-14-3-5-16(6-4-14)20-13-19(26)11-12-22(20)15(2)24-25(21(22)27)18-9-7-17(23)8-10-18/h3-13H,1-2H3
InChIKeyGEIVBFUWTDCPDW-UHFFFAOYSA-N
XLogP4.69
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-methyl-6-(4-methylphenyl)-2,3-diazaspiro[4.5]deca-1,6,9-triene-4,8-dione?
The IUPAC name of 3-(4-bromophenyl)-1-methyl-6-(4-methylphenyl)-2,3-diazaspiro[4.5]deca-1,6,9-triene-4,8-dione (CID 155550043) is 3-(4-bromophenyl)-1-methyl-6-(4-methylphenyl)-2,3-diazaspiro[4.5]deca-1,6,9-triene-4,8-dione.
What is the SMILES notation for 3-(4-bromophenyl)-1-methyl-6-(4-methylphenyl)-2,3-diazaspiro[4.5]deca-1,6,9-triene-4,8-dione?
The canonical SMILES for 3-(4-bromophenyl)-1-methyl-6-(4-methylphenyl)-2,3-diazaspiro[4.5]deca-1,6,9-triene-4,8-dione is CC1=NN(c2ccc(Br)cc2)C(=O)C12C=CC(=O)C=C2c1ccc(C)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-methyl-6-(4-methylphenyl)-2,3-diazaspiro[4.5]deca-1,6,9-triene-4,8-dione?
The InChIKey is GEIVBFUWTDCPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O2/c1-14-3-5-16(6-4-14)20-13-19(26)11-12-22(20)15(2)24-25(21(22)27)18-9-7-17(23)8-10-18/h3-13H,1-2H3.
What are the key properties of 3-(4-bromophenyl)-1-methyl-6-(4-methylphenyl)-2,3-diazaspiro[4.5]deca-1,6,9-triene-4,8-dione?
3-(4-bromophenyl)-1-methyl-6-(4-methylphenyl)-2,3-diazaspiro[4.5]deca-1,6,9-triene-4,8-dione has a molecular weight of 421.29 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-methyl-6-(4-methylphenyl)-2,3-diazaspiro[4.5]deca-1,6,9-triene-4,8-dione is sourced from PubChem (CID 155550043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).