3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one

C19H23N3O3 — CID 87030569

IUPAC3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1CC(=O)N1CCCN(C(=O)CC)CC1
InChIInChI=1S/C19H23N3O3/c1-3-17(23)20-9-6-10-21(12-11-20)18(24)13-22-14(2)15-7-4-5-8-16(15)19(22)25/h4-5,7-8H,2-3,6,9-13H2,1H3
InChIKeyDAKKLTOMPKCDSE-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.58
Rot. Bonds3

About 3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one

3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one (PubChem CID 87030569) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one.

Molecular Properties

Compound Name3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one
PubChem CID87030569
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1CC(=O)N1CCCN(C(=O)CC)CC1
InChIInChI=1S/C19H23N3O3/c1-3-17(23)20-9-6-10-21(12-11-20)18(24)13-22-14(2)15-7-4-5-8-16(15)19(22)25/h4-5,7-8H,2-3,6,9-13H2,1H3
InChIKeyDAKKLTOMPKCDSE-UHFFFAOYSA-N
XLogP1.58
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methylidene-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindol-1-one
CID 47132389
3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one
CID 16622791
N-ethyl-2-[4-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperazin-1-yl]acetamide
CID 55566914
2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one
CID 18135913
2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108546025
(3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid
CID 119136464
2-[2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
CID 55564152
2-(1-methylidene-3-oxoisoindol-2-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 18157247
2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
CID 55878650
ethyl N-[1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidin-3-yl]carbamate
CID 55748074
4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-N,N-diethylpiperazine-1-carboxamide
CID 108568408
2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110365431

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one?
The IUPAC name of 3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one (CID 87030569) is 3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one.
What is the SMILES notation for 3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one?
The canonical SMILES for 3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one is C=C1c2ccccc2C(=O)N1CC(=O)N1CCCN(C(=O)CC)CC1.
What is the InChIKey of 3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one?
The InChIKey is DAKKLTOMPKCDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-3-17(23)20-9-6-10-21(12-11-20)18(24)13-22-14(2)15-7-4-5-8-16(15)19(22)25/h4-5,7-8H,2-3,6,9-13H2,1H3.
What are the key properties of 3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one?
3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one has a molecular weight of 341.41 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one is sourced from PubChem (CID 87030569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).