5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione

C22H17BrN2O4 — CID 1260103

IUPAC5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C(=O)N1C1CCCCC1
InChIInChI=1S/C22H17BrN2O4/c23-13-7-9-18-17(11-13)22(28)29-19(24-18)12-6-8-15-16(10-12)21(27)25(20(15)26)14-4-2-1-3-5-14/h6-11,14H,1-5H2
InChIKeyQYJSEUTURGSXDA-UHFFFAOYSA-N
MW453.29 g/mol
LogP4.55
Rot. Bonds2

About 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione

5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione (PubChem CID 1260103) has the molecular formula C22H17BrN2O4 and a molecular weight of 453.29 g/mol. Its IUPAC name is 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione.

Molecular Properties

Compound Name5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione
PubChem CID1260103
Molecular FormulaC22H17BrN2O4
Molecular Weight453.29 g/mol
Exact Mass452.04
IUPAC Name5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione
SMILESO=C1c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C(=O)N1C1CCCCC1
InChIInChI=1S/C22H17BrN2O4/c23-13-7-9-18-17(11-13)22(28)29-19(24-18)12-6-8-15-16(10-12)21(27)25(20(15)26)14-4-2-1-3-5-14/h6-11,14H,1-5H2
InChIKeyQYJSEUTURGSXDA-UHFFFAOYSA-N
XLogP4.55
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-(3-Methylbutyl)-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 1025927
1H-Isoindole-1,3(2H)-dione, 2-((6-bromo-4-oxo-4H-3,1-benzoxazin-2-yl)methyl)-
CID 1040700
1H-Isoindole-1,3(2H)-dione, 2-((6,8-dibromo-4-oxo-4H-3,1-benzoxazin-2-yl)methyl)-
CID 1238226
2-[1,3-dioxo-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1,3-dihydro-2H-isoindol-2-yl]ethyl acetate
CID 1343004
2-Ethyl-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 4224323
3-[1,3-dioxo-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1,3-dihydro-2H-isoindol-2-yl]propanoic acid
CID 1025998
2-Cyclohexyl-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1H-isoindole-1,3(2H)-dione
CID 626257
2-[(4-Chlorophenyl)methyl]-5-(4-oxo-3,1-benzoxazin-2-yl)isoindole-1,3-dione
CID 1025911
5-(6-Bromo-4-oxo-3,1-benzoxazin-2-yl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 2885161
2-isobutyl-5-(4-oxo-4H-3,1-benzoxazin-2-yl)-1H-isoindole-1,3(2H)-dione
CID 869608
5-(6-Bromo-4-oxo-3,1-benzoxazin-2-yl)-2-methylisoindole-1,3-dione
CID 1026112
5-(4-oxo-4H-3,1-benzoxazin-2-yl)-2-(tetrahydrofuran-2-ylmethyl)-1H-isoindole-1,3(2H)-dione
CID 3896038

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione?
The IUPAC name of 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione (CID 1260103) is 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione.
What is the SMILES notation for 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione?
The canonical SMILES for 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione is O=C1c2ccc(-c3nc4ccc(Br)cc4c(=O)o3)cc2C(=O)N1C1CCCCC1.
What is the InChIKey of 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione?
The InChIKey is QYJSEUTURGSXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O4/c23-13-7-9-18-17(11-13)22(28)29-19(24-18)12-6-8-15-16(10-12)21(27)25(20(15)26)14-4-2-1-3-5-14/h6-11,14H,1-5H2.
What are the key properties of 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione?
5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione has a molecular weight of 453.29 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-4-oxo-3,1-benzoxazin-2-yl)-2-cyclohexylisoindole-1,3-dione is sourced from PubChem (CID 1260103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).