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

C22H24BrN3O3 — CID 39276711

IUPAC7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1cccc(CN2CCN(C(=O)CN3C(=O)COc4cc(Br)ccc43)CC2)c1
InChIInChI=1S/C22H24BrN3O3/c1-16-3-2-4-17(11-16)13-24-7-9-25(10-8-24)21(27)14-26-19-6-5-18(23)12-20(19)29-15-22(26)28/h2-6,11-12H,7-10,13-15H2,1H3
InChIKeyYMJQXMYSPTZACL-UHFFFAOYSA-N
MW458.36 g/mol
LogP2.83
Rot. Bonds4

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

7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 39276711) has the molecular formula C22H24BrN3O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is 7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID39276711
Molecular FormulaC22H24BrN3O3
Molecular Weight458.36 g/mol
Exact Mass457.10
IUPAC Name7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCc1cccc(CN2CCN(C(=O)CN3C(=O)COc4cc(Br)ccc43)CC2)c1
InChIInChI=1S/C22H24BrN3O3/c1-16-3-2-4-17(11-16)13-24-7-9-25(10-8-24)21(27)14-26-19-6-5-18(23)12-20(19)29-15-22(26)28/h2-6,11-12H,7-10,13-15H2,1H3
InChIKeyYMJQXMYSPTZACL-UHFFFAOYSA-N
XLogP2.83
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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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-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55850869
7-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 3956945
4-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-7-methyl-1,4-benzoxazin-3-one
CID 4002457
7-methyl-4-(2-oxo-2-piperazin-1-ylethyl)-1,4-benzoxazin-3-one
CID 39161811
7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55917101
4-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-1,4-benzoxazin-3-one
CID 46857251
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298
4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 20968282
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 24677814
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-phenylsulfanylethanone
CID 23885384
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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 39276711) is 7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is Cc1cccc(CN2CCN(C(=O)CN3C(=O)COc4cc(Br)ccc43)CC2)c1.
What is the InChIKey of 7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is YMJQXMYSPTZACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3/c1-16-3-2-4-17(11-16)13-24-7-9-25(10-8-24)21(27)14-26-19-6-5-18(23)12-20(19)29-15-22(26)28/h2-6,11-12H,7-10,13-15H2,1H3.
What are the key properties of 7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
7-bromo-4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 458.36 g/mol, XLogP of 2.83, 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-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 39276711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).