2-(2-methyl-3-oxo-5-piperazin-1-yl-1,4-benzoxazin-4-yl)acetic acid

C15H19N3O4 — CID 82346291

IUPAC2-(2-methyl-3-oxo-5-piperazin-1-yl-1,4-benzoxazin-4-yl)acetic acid
SMILESCC1Oc2cccc(N3CCNCC3)c2N(CC(=O)O)C1=O
InChIInChI=1S/C15H19N3O4/c1-10-15(21)18(9-13(19)20)14-11(3-2-4-12(14)22-10)17-7-5-16-6-8-17/h2-4,10,16H,5-9H2,1H3,(H,19,20)
InChIKeyAYYFVQIZPCFPQQ-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.29
Rot. Bonds3

About 2-(2-methyl-3-oxo-5-piperazin-1-yl-1,4-benzoxazin-4-yl)acetic acid

2-(2-methyl-3-oxo-5-piperazin-1-yl-1,4-benzoxazin-4-yl)acetic acid (PubChem CID 82346291) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 2-(2-methyl-3-oxo-5-piperazin-1-yl-1,4-benzoxazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methyl-3-oxo-5-piperazin-1-yl-1,4-benzoxazin-4-yl)acetic acid
PubChem CID82346291
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name2-(2-methyl-3-oxo-5-piperazin-1-yl-1,4-benzoxazin-4-yl)acetic acid
SMILESCC1Oc2cccc(N3CCNCC3)c2N(CC(=O)O)C1=O
InChIInChI=1S/C15H19N3O4/c1-10-15(21)18(9-13(19)20)14-11(3-2-4-12(14)22-10)17-7-5-16-6-8-17/h2-4,10,16H,5-9H2,1H3,(H,19,20)
InChIKeyAYYFVQIZPCFPQQ-UHFFFAOYSA-N
XLogP0.29
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-benzyl-2-methyl-8-piperazin-1-yl-1,4-benzoxazin-3-one
CID 10382444
2-methyl-4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one;hydrochloride
CID 119402579
2-methyl-8-piperazin-1-yl-4-propyl-1,4-benzoxazin-3-one
CID 82018905
4-ethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one
CID 82346278
2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 119578873
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119388433
(2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 25346949
2-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 18131937
4-ethyl-2,2-dimethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one
CID 82346315
(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1455485
4-butyl-5-piperazin-1-yl-1,4-benzoxazin-3-one
CID 82346275
N,N-dimethyl-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051578

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxo-5-piperazin-1-yl-1,4-benzoxazin-4-yl)acetic acid?
The IUPAC name of 2-(2-methyl-3-oxo-5-piperazin-1-yl-1,4-benzoxazin-4-yl)acetic acid (CID 82346291) is 2-(2-methyl-3-oxo-5-piperazin-1-yl-1,4-benzoxazin-4-yl)acetic acid.
What is the SMILES notation for 2-(2-methyl-3-oxo-5-piperazin-1-yl-1,4-benzoxazin-4-yl)acetic acid?
The canonical SMILES for 2-(2-methyl-3-oxo-5-piperazin-1-yl-1,4-benzoxazin-4-yl)acetic acid is CC1Oc2cccc(N3CCNCC3)c2N(CC(=O)O)C1=O.
What is the InChIKey of 2-(2-methyl-3-oxo-5-piperazin-1-yl-1,4-benzoxazin-4-yl)acetic acid?
The InChIKey is AYYFVQIZPCFPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-10-15(21)18(9-13(19)20)14-11(3-2-4-12(14)22-10)17-7-5-16-6-8-17/h2-4,10,16H,5-9H2,1H3,(H,19,20).
What are the key properties of 2-(2-methyl-3-oxo-5-piperazin-1-yl-1,4-benzoxazin-4-yl)acetic acid?
2-(2-methyl-3-oxo-5-piperazin-1-yl-1,4-benzoxazin-4-yl)acetic acid has a molecular weight of 305.33 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxo-5-piperazin-1-yl-1,4-benzoxazin-4-yl)acetic acid is sourced from PubChem (CID 82346291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).