2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione

C21H27N3O4 — CID 108545909

IUPAC2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione
SMILESCCC(=O)N1CCCN(C(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)CC1
InChIInChI=1S/C21H27N3O4/c1-5-17(25)22-9-6-10-23(12-11-22)18(26)14-7-8-15-16(13-14)20(28)24(19(15)27)21(2,3)4/h7-8,13H,5-6,9-12H2,1-4H3
InChIKeyKLWYUGWDJQJXHE-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.17
Rot. Bonds2

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

2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione (PubChem CID 108545909) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione
PubChem CID108545909
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione
SMILESCCC(=O)N1CCCN(C(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)CC1
InChIInChI=1S/C21H27N3O4/c1-5-17(25)22-9-6-10-23(12-11-22)18(26)14-7-8-15-16(13-14)20(28)24(19(15)27)21(2,3)4/h7-8,13H,5-6,9-12H2,1-4H3
InChIKeyKLWYUGWDJQJXHE-UHFFFAOYSA-N
XLogP2.17
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545912
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
5-[4-(3-methylbutanoyl)-1,4-diazepane-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108544331
N-[1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidin-4-yl]acetamide
CID 108564583
1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 103706987
5-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108568248
methyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate
CID 108754862
2-(2-methylpropyl)-5-[4-(pyridine-4-carbonyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545802

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione?
The IUPAC name of 2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione (CID 108545909) is 2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione.
What is the SMILES notation for 2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione?
The canonical SMILES for 2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione is CCC(=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-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione?
The InChIKey is KLWYUGWDJQJXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-5-17(25)22-9-6-10-23(12-11-22)18(26)14-7-8-15-16(13-14)20(28)24(19(15)27)21(2,3)4/h7-8,13H,5-6,9-12H2,1-4H3.
What are the key properties of 2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione?
2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione has a molecular weight of 385.46 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(4-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione is sourced from PubChem (CID 108545909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).