4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one

C16H21N3O3 — CID 82095735

IUPAC4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)CCN3CCNCC3)cc21
InChIInChI=1S/C16H21N3O3/c1-18-13-10-12(2-3-15(13)22-11-16(18)21)14(20)4-7-19-8-5-17-6-9-19/h2-3,10,17H,4-9,11H2,1H3
InChIKeyYMGSJMCXPLNESW-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.52
Rot. Bonds4

About 4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one

4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one (PubChem CID 82095735) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one
PubChem CID82095735
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)CCN3CCNCC3)cc21
InChIInChI=1S/C16H21N3O3/c1-18-13-10-12(2-3-15(13)22-11-16(18)21)14(20)4-7-19-8-5-17-6-9-19/h2-3,10,17H,4-9,11H2,1H3
InChIKeyYMGSJMCXPLNESW-UHFFFAOYSA-N
XLogP0.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
5-(3-piperazin-1-ylpropanoyl)-1,3-dihydrobenzimidazol-2-one
CID 96680051
4-methyl-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763836
1-(4-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064813
4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide
CID 116918990
1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82264457
4-methyl-6-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one
CID 82232965
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-piperazin-1-ylpropan-1-one
CID 82136459
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 110801473
6-[2-(2-chloro-5-methoxyphenyl)acetyl]-4-methyl-1,4-benzoxazin-3-one
CID 66697222
4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one
CID 110800893

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one (CID 82095735) is 4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C(=O)CCN3CCNCC3)cc21.
What is the InChIKey of 4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one?
The InChIKey is YMGSJMCXPLNESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-18-13-10-12(2-3-15(13)22-11-16(18)21)14(20)4-7-19-8-5-17-6-9-19/h2-3,10,17H,4-9,11H2,1H3.
What are the key properties of 4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one?
4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one has a molecular weight of 303.36 g/mol, XLogP of 0.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82095735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).