2-[oxan-4-yl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetic acid

C16H18N4O5 — CID 119211196

IUPAC2-[oxan-4-yl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)Cn1nnc2ccccc2c1=O)C1CCOCC1
InChIInChI=1S/C16H18N4O5/c21-14(19(10-15(22)23)11-5-7-25-8-6-11)9-20-16(24)12-3-1-2-4-13(12)17-18-20/h1-4,11H,5-10H2,(H,22,23)
InChIKeyXUVIOECLCIGGSH-UHFFFAOYSA-N
MW346.34 g/mol
LogP-0.12
Rot. Bonds5

About 2-[oxan-4-yl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetic acid

2-[oxan-4-yl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetic acid (PubChem CID 119211196) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 2-[oxan-4-yl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[oxan-4-yl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetic acid
PubChem CID119211196
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name2-[oxan-4-yl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)Cn1nnc2ccccc2c1=O)C1CCOCC1
InChIInChI=1S/C16H18N4O5/c21-14(19(10-15(22)23)11-5-7-25-8-6-11)9-20-16(24)12-3-1-2-4-13(12)17-18-20/h1-4,11H,5-10H2,(H,22,23)
InChIKeyXUVIOECLCIGGSH-UHFFFAOYSA-N
XLogP-0.12
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 39533398
2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid
CID 63645780
3-[[(4R)-1,3-dioxan-4-yl]methyl]-1,2,3-benzotriazin-4-one
CID 97317007
3-[2-(oxan-4-ylamino)ethyl]-1,2,3-benzotriazin-4-one
CID 63099867
N-[2-(diethylamino)-2-oxoethyl]-N-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 8879212
2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid
CID 60838312
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
N-[(2R)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34667973
N-[(2S)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 34667968
N-(2-cyanoethyl)-2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-phenylacetamide
CID 38934561
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714517
4-[(4-oxo-1,2,3-benzotriazin-3-yl)methylamino]butanoic acid
CID 43473745

Frequently Asked Questions

What is the IUPAC name of 2-[oxan-4-yl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[oxan-4-yl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetic acid (CID 119211196) is 2-[oxan-4-yl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[oxan-4-yl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[oxan-4-yl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetic acid is O=C(O)CN(C(=O)Cn1nnc2ccccc2c1=O)C1CCOCC1.
What is the InChIKey of 2-[oxan-4-yl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetic acid?
The InChIKey is XUVIOECLCIGGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c21-14(19(10-15(22)23)11-5-7-25-8-6-11)9-20-16(24)12-3-1-2-4-13(12)17-18-20/h1-4,11H,5-10H2,(H,22,23).
What are the key properties of 2-[oxan-4-yl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetic acid?
2-[oxan-4-yl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetic acid has a molecular weight of 346.34 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[oxan-4-yl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 119211196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).