2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione

C21H27N3O5 — CID 108545912

IUPAC2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
SMILESCOCC(=O)N1CCCN(C(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)CC1
InChIInChI=1S/C21H27N3O5/c1-21(2,3)24-19(27)15-7-6-14(12-16(15)20(24)28)18(26)23-9-5-8-22(10-11-23)17(25)13-29-4/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyYBWGZLXDFXYQBE-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.40
Rot. Bonds3

About 2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione

2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione (PubChem CID 108545912) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
PubChem CID108545912
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
SMILESCOCC(=O)N1CCCN(C(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)CC1
InChIInChI=1S/C21H27N3O5/c1-21(2,3)24-19(27)15-7-6-14(12-16(15)20(24)28)18(26)23-9-5-8-22(10-11-23)17(25)13-29-4/h6-7,12H,5,8-11,13H2,1-4H3
InChIKeyYBWGZLXDFXYQBE-UHFFFAOYSA-N
XLogP1.40
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.40
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-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione
CID 108545909
2-tert-butyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545919
2-tert-butyl-5-[4-(2-phenylacetyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 108534722
[4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929657
2-tert-butyl-5-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545907
2-tert-butyl-5-[4-(pyridine-2-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545916
methyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate
CID 108754862
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108544814
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547998
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 108537013
1-[4-[6-(2,6-dimethyl-4-pyridinyl)naphthalene-2-carbonyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 172657097

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione (CID 108545912) is 2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione is COCC(=O)N1CCCN(C(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)CC1.
What is the InChIKey of 2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The InChIKey is YBWGZLXDFXYQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-21(2,3)24-19(27)15-7-6-14(12-16(15)20(24)28)18(26)23-9-5-8-22(10-11-23)17(25)13-29-4/h6-7,12H,5,8-11,13H2,1-4H3.
What are the key properties of 2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione has a molecular weight of 401.46 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 108545912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).