3-[2-[(2R)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

C16H19N5O3 — CID 136586998

IUPAC3-[2-[(2R)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESCC[C@@H]1C(=O)NCCCN1C(=O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C16H19N5O3/c1-2-13-15(23)17-8-5-9-20(13)14(22)10-21-16(24)11-6-3-4-7-12(11)18-19-21/h3-4,6-7,13H,2,5,8-10H2,1H3,(H,17,23)/t13-/m1/s1
InChIKeyYMEIRCXUTPYKMO-CYBMUJFWSA-N
MW329.36 g/mol
LogP-0.08
Rot. Bonds3

About 3-[2-[(2R)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one

3-[2-[(2R)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (PubChem CID 136586998) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 3-[2-[(2R)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[2-[(2R)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
PubChem CID136586998
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name3-[2-[(2R)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
SMILESCC[C@@H]1C(=O)NCCCN1C(=O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C16H19N5O3/c1-2-13-15(23)17-8-5-9-20(13)14(22)10-21-16(24)11-6-3-4-7-12(11)18-19-21/h3-4,6-7,13H,2,5,8-10H2,1H3,(H,17,23)/t13-/m1/s1
InChIKeyYMEIRCXUTPYKMO-CYBMUJFWSA-N
XLogP-0.08
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[(2R)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one with MolForge

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Related Compounds

3-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 9489671
(2R)-1-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 39377779
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 30896765
3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one
CID 136587024
3-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 56798223
3-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 7583588
(3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one
CID 136588209
[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 55472679
3-[2-[4-(4-methylpentanoyl)piperazin-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 55921868
N-cyclopropyl-N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 39533398
3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714517
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[2-[(2R)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one (CID 136586998) is 3-[2-[(2R)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[2-[(2R)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[2-[(2R)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is CC[C@@H]1C(=O)NCCCN1C(=O)Cn1nnc2ccccc2c1=O.
What is the InChIKey of 3-[2-[(2R)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is YMEIRCXUTPYKMO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-2-13-15(23)17-8-5-9-20(13)14(22)10-21-16(24)11-6-3-4-7-12(11)18-19-21/h3-4,6-7,13H,2,5,8-10H2,1H3,(H,17,23)/t13-/m1/s1.
What are the key properties of 3-[2-[(2R)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one?
3-[2-[(2R)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 329.36 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 136586998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).