7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

C21H20BrN3O5 — CID 55850869

IUPAC7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2cc(Br)ccc21)N1CCN(C(=O)c2ccccc2O)CC1
InChIInChI=1S/C21H20BrN3O5/c22-14-5-6-16-18(11-14)30-13-20(28)25(16)12-19(27)23-7-9-24(10-8-23)21(29)15-3-1-2-4-17(15)26/h1-6,11,26H,7-10,12-13H2
InChIKeyQIUOCYRQTXIIGY-UHFFFAOYSA-N
MW474.31 g/mol
LogP1.86
Rot. Bonds3

About 7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 55850869) has the molecular formula C21H20BrN3O5 and a molecular weight of 474.31 g/mol. Its IUPAC name is 7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID55850869
Molecular FormulaC21H20BrN3O5
Molecular Weight474.31 g/mol
Exact Mass473.06
IUPAC Name7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2cc(Br)ccc21)N1CCN(C(=O)c2ccccc2O)CC1
InChIInChI=1S/C21H20BrN3O5/c22-14-5-6-16-18(11-14)30-13-20(28)25(16)12-19(27)23-7-9-24(10-8-23)21(29)15-3-1-2-4-17(15)26/h1-6,11,26H,7-10,12-13H2
InChIKeyQIUOCYRQTXIIGY-UHFFFAOYSA-N
XLogP1.86
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 39713606
7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55917101
7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 39276711
4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one
CID 51943726
4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 20968282
7-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 3956945
7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55898140
7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 119397214
1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid
CID 119137730
7-methyl-4-(2-oxo-2-piperazin-1-ylethyl)-1,4-benzoxazin-3-one
CID 39161811
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(2-phenylethyl)acetamide
CID 38952079
cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 38952986

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 55850869) is 7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is O=C(CN1C(=O)COc2cc(Br)ccc21)N1CCN(C(=O)c2ccccc2O)CC1.
What is the InChIKey of 7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is QIUOCYRQTXIIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O5/c22-14-5-6-16-18(11-14)30-13-20(28)25(16)12-19(27)23-7-9-24(10-8-23)21(29)15-3-1-2-4-17(15)26/h1-6,11,26H,7-10,12-13H2.
What are the key properties of 7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 474.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 55850869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).