3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one

C18H21N3O3 — CID 136587024

IUPAC3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one
SMILESCC[C@H]1C(=O)NCCCN1C(=O)Cc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H21N3O3/c1-2-15-18(24)19-8-5-9-21(15)16(22)11-13-10-12-6-3-4-7-14(12)17(23)20-13/h3-4,6-7,10,15H,2,5,8-9,11H2,1H3,(H,19,24)(H,20,23)/t15-/m0/s1
InChIKeyDFCZOOFEQUYKNU-HNNXBMFYSA-N
MW327.38 g/mol
LogP1.20
Rot. Bonds3

About 3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one

3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one (PubChem CID 136587024) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one
PubChem CID136587024
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one
SMILESCC[C@H]1C(=O)NCCCN1C(=O)Cc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C18H21N3O3/c1-2-15-18(24)19-8-5-9-21(15)16(22)11-13-10-12-6-3-4-7-14(12)17(23)20-13/h3-4,6-7,10,15H,2,5,8-9,11H2,1H3,(H,19,24)(H,20,23)/t15-/m0/s1
InChIKeyDFCZOOFEQUYKNU-HNNXBMFYSA-N
XLogP1.20
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one with MolForge

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Related Compounds

(3R)-3-ethyl-4-(2-isoquinolin-6-ylacetyl)-1,4-diazepan-2-one
CID 136586977
3-ethyl-4-[2-(1H-indol-3-yl)acetyl]piperazin-2-one
CID 63600642
3-ethyl-4-(3-hydroxy-3-phenylbutanoyl)piperazin-2-one
CID 110025296
3-ethyl-4-[2-(2-methylphenyl)acetyl]piperazin-2-one
CID 63601493
3-[2-[(2R)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 136586998
4-[2-(2,6-dichlorophenyl)acetyl]-3-ethylpiperazin-2-one
CID 63602232
decyl 2-[1-(2-naphthalen-1-ylacetyl)-3-oxopiperazin-2-yl]acetate
CID 17093892
(3S)-4-[3-(3-ethoxyphenyl)propanoyl]-3-ethyl-1,4-diazepan-2-one
CID 136587028
3-ethyl-4-(2-methylbenzoyl)piperazin-2-one
CID 63601884
(3R)-3-ethyl-4-[2-(1-methylcyclobutyl)oxyacetyl]-1,4-diazepan-2-one
CID 154787492
(3S)-3-ethyl-4-[2-(5-methylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-1,4-diazepan-2-one
CID 136588209
(3R)-3-ethyl-4-(2-pyrazol-1-ylpyridine-4-carbonyl)-1,4-diazepan-2-one
CID 136586988

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one (CID 136587024) is 3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one is CC[C@H]1C(=O)NCCCN1C(=O)Cc1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one?
The InChIKey is DFCZOOFEQUYKNU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-2-15-18(24)19-8-5-9-21(15)16(22)11-13-10-12-6-3-4-7-14(12)17(23)20-13/h3-4,6-7,10,15H,2,5,8-9,11H2,1H3,(H,19,24)(H,20,23)/t15-/m0/s1.
What are the key properties of 3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one?
3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one has a molecular weight of 327.38 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-2-ethyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 136587024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).