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

C21H21BrClN3O3 — CID 39713606

IUPAC7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2cc(Br)ccc21)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21BrClN3O3/c22-16-3-6-18-19(11-16)29-14-21(28)26(18)13-20(27)25-9-7-24(8-10-25)12-15-1-4-17(23)5-2-15/h1-6,11H,7-10,12-14H2
InChIKeyHDALDZCFGJPXGD-UHFFFAOYSA-N
MW478.77 g/mol
LogP3.17
Rot. Bonds4

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

7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 39713606) has the molecular formula C21H21BrClN3O3 and a molecular weight of 478.77 g/mol. Its IUPAC name is 7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID39713606
Molecular FormulaC21H21BrClN3O3
Molecular Weight478.77 g/mol
Exact Mass477.05
IUPAC Name7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)COc2cc(Br)ccc21)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21BrClN3O3/c22-16-3-6-18-19(11-16)29-14-21(28)26(18)13-20(27)25-9-7-24(8-10-25)12-15-1-4-17(23)5-2-15/h1-6,11H,7-10,12-14H2
InChIKeyHDALDZCFGJPXGD-UHFFFAOYSA-N
XLogP3.17
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.77
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 39276711
7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55850869
7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55917101
6-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one;hydrochloride
CID 6463766
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
6-chloro-4-[2-oxo-2-(5-oxo-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 56799837
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
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 46473889
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 55479458
7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 119397214

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 39713606) is 7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is O=C(CN1C(=O)COc2cc(Br)ccc21)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is HDALDZCFGJPXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrClN3O3/c22-16-3-6-18-19(11-16)29-14-21(28)26(18)13-20(27)25-9-7-24(8-10-25)12-15-1-4-17(23)5-2-15/h1-6,11H,7-10,12-14H2.
What are the key properties of 7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 478.77 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 39713606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).