4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one

C19H25N3O4 — CID 110800893

IUPAC4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2ccc3c(c2)N(C)C(=O)CO3)CC1
InChIInChI=1S/C19H25N3O4/c1-13(2)10-17(23)21-6-8-22(9-7-21)19(25)14-4-5-16-15(11-14)20(3)18(24)12-26-16/h4-5,11,13H,6-10,12H2,1-3H3
InChIKeyJUSGRHXLPBYBCF-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.37
Rot. Bonds3

About 4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one

4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one (PubChem CID 110800893) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one
PubChem CID110800893
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one
SMILESCC(C)CC(=O)N1CCN(C(=O)c2ccc3c(c2)N(C)C(=O)CO3)CC1
InChIInChI=1S/C19H25N3O4/c1-13(2)10-17(23)21-6-8-22(9-7-21)19(25)14-4-5-16-15(11-14)20(3)18(24)12-26-16/h4-5,11,13H,6-10,12H2,1-3H3
InChIKeyJUSGRHXLPBYBCF-UHFFFAOYSA-N
XLogP1.37
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-6-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-1,4-benzoxazin-3-one
CID 110806908
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 110801473
4-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-1,4-benzoxazin-3-one
CID 110809924
4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 110770394
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
7-(4-butanoyl-1,4-diazepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 110806052
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
(3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 164691603
7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 110764143
4-methyl-6-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 110805909
4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 121495598
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)piperidine-3-carboxylic acid
CID 155912833

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one (CID 110800893) is 4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one is CC(C)CC(=O)N1CCN(C(=O)c2ccc3c(c2)N(C)C(=O)CO3)CC1.
What is the InChIKey of 4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one?
The InChIKey is JUSGRHXLPBYBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-13(2)10-17(23)21-6-8-22(9-7-21)19(25)14-4-5-16-15(11-14)20(3)18(24)12-26-16/h4-5,11,13H,6-10,12H2,1-3H3.
What are the key properties of 4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one?
4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one has a molecular weight of 359.43 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 110800893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).