2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione

C18H21N3O5 — CID 108546025

IUPAC2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCOCC(=O)N1CCCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C18H21N3O5/c1-26-12-16(23)20-8-4-7-19(9-10-20)15(22)11-21-17(24)13-5-2-3-6-14(13)18(21)25/h2-3,5-6H,4,7-12H2,1H3
InChIKeyYSPMOKCPXOKYHY-UHFFFAOYSA-N
MW359.38 g/mol
LogP-0.01
Rot. Bonds4

About 2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione

2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 108546025) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID108546025
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCOCC(=O)N1CCCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C18H21N3O5/c1-26-12-16(23)20-8-4-7-19(9-10-20)15(22)11-21-17(24)13-5-2-3-6-14(13)18(21)25/h2-3,5-6H,4,7-12H2,1H3
InChIKeyYSPMOKCPXOKYHY-UHFFFAOYSA-N
XLogP-0.01
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-[1-(2-methoxyacetyl)piperidin-4-yl]acetamide
CID 108551996
3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one
CID 87030569
tert-butyl N-[2-[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543113
methyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidine-4-carboxylate
CID 717639
3-methylidene-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindol-1-one
CID 47132389
2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110365431
4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-N,N-diethylpiperazine-1-carboxamide
CID 108568408
methyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110798783
2-[2-[16-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2829028
2-[2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108546028
3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one
CID 16622791
methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate
CID 110798997

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 108546025) is 2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione is COCC(=O)N1CCCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is YSPMOKCPXOKYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-26-12-16(23)20-8-4-7-19(9-10-20)15(22)11-21-17(24)13-5-2-3-6-14(13)18(21)25/h2-3,5-6H,4,7-12H2,1H3.
What are the key properties of 2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione?
2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 359.38 g/mol, XLogP of -0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 108546025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).