4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid

C14H17N3O4 — CID 66716813

IUPAC4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid
SMILESO=C1COc2ccc(CN3CCN(C(=O)O)CC3)cc2N1
InChIInChI=1S/C14H17N3O4/c18-13-9-21-12-2-1-10(7-11(12)15-13)8-16-3-5-17(6-4-16)14(19)20/h1-2,7H,3-6,8-9H2,(H,15,18)(H,19,20)
InChIKeyIVTFNORYZCECOV-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.81
Rot. Bonds2

About 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid

4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid (PubChem CID 66716813) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid
PubChem CID66716813
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid
SMILESO=C1COc2ccc(CN3CCN(C(=O)O)CC3)cc2N1
InChIInChI=1S/C14H17N3O4/c18-13-9-21-12-2-1-10(7-11(12)15-13)8-16-3-5-17(6-4-16)14(19)20/h1-2,7H,3-6,8-9H2,(H,15,18)(H,19,20)
InChIKeyIVTFNORYZCECOV-UHFFFAOYSA-N
XLogP0.81
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride
CID 22326733
6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 21263905
6-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 59802876
N-methyl-5-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189557
7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 168924982
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
CID 140510759
6-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 110801707
6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 66717068
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 55447637

Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid (CID 66716813) is 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid is O=C1COc2ccc(CN3CCN(C(=O)O)CC3)cc2N1.
What is the InChIKey of 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid?
The InChIKey is IVTFNORYZCECOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-13-9-21-12-2-1-10(7-11(12)15-13)8-16-3-5-17(6-4-16)14(19)20/h1-2,7H,3-6,8-9H2,(H,15,18)(H,19,20).
What are the key properties of 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid?
4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid has a molecular weight of 291.31 g/mol, XLogP of 0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66716813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).