8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one

C18H25N3O3 — CID 110664148

IUPAC8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)CC(=O)N1CCN(c2cccc3c2OCC(=O)N3)CC1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)11-16(23)21-9-7-20(8-10-21)14-6-4-5-13-17(14)24-12-15(22)19-13/h4-6H,7-12H2,1-3H3,(H,19,22)
InChIKeyYYASSUPBPVFNQW-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.10
Rot. Bonds2

About 8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one

8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 110664148) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one
PubChem CID110664148
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)CC(=O)N1CCN(c2cccc3c2OCC(=O)N3)CC1
InChIInChI=1S/C18H25N3O3/c1-18(2,3)11-16(23)21-9-7-20(8-10-21)14-6-4-5-13-17(14)24-12-15(22)19-13/h4-6H,7-12H2,1-3H3,(H,19,22)
InChIKeyYYASSUPBPVFNQW-UHFFFAOYSA-N
XLogP2.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[4-(3-thiophen-2-ylpropanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one
CID 110664146
4-(3-oxo-4H-1,4-benzoxazin-8-yl)-N-phenylpiperazine-1-carboxamide
CID 110664161
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
8-[4-(pyrazine-2-carbonyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one
CID 110664099
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 50808406
8-ethyl-4H-1,4-benzoxazin-3-one
CID 68908542
N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide
CID 66801584
8-[4-[3-(2-benzoylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-4H-1,4-benzoxazin-3-one
CID 122196008
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 50808426
4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid
CID 69414379
8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120805444
9-piperazin-1-yl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82232263

Frequently Asked Questions

What is the IUPAC name of 8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one (CID 110664148) is 8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one is CC(C)(C)CC(=O)N1CCN(c2cccc3c2OCC(=O)N3)CC1.
What is the InChIKey of 8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YYASSUPBPVFNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-18(2,3)11-16(23)21-9-7-20(8-10-21)14-6-4-5-13-17(14)24-12-15(22)19-13/h4-6H,7-12H2,1-3H3,(H,19,22).
What are the key properties of 8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one?
8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 331.42 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 110664148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).