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

C22H29N3O4 — CID 108545919

IUPAC2-tert-butyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
SMILESCC(C)C(=O)N1CCCN(C(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)CC1
InChIInChI=1S/C22H29N3O4/c1-14(2)18(26)23-9-6-10-24(12-11-23)19(27)15-7-8-16-17(13-15)21(29)25(20(16)28)22(3,4)5/h7-8,13-14H,6,9-12H2,1-5H3
InChIKeyJRBPGPCAQPOIBW-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.41
Rot. Bonds2

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

2-tert-butyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione (PubChem CID 108545919) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-tert-butyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-tert-butyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
PubChem CID108545919
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name2-tert-butyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
SMILESCC(C)C(=O)N1CCCN(C(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)CC1
InChIInChI=1S/C22H29N3O4/c1-14(2)18(26)23-9-6-10-24(12-11-23)19(27)15-7-8-16-17(13-15)21(29)25(20(16)28)22(3,4)5/h7-8,13-14H,6,9-12H2,1-5H3
InChIKeyJRBPGPCAQPOIBW-UHFFFAOYSA-N
XLogP2.41
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.41
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-propanoyl-1,4-diazepane-1-carbonyl)isoindole-1,3-dione
CID 108545909
2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545912
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
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
5-[4-(4-methylbenzoyl)-1,4-diazepane-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108543989
N-[1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidin-4-yl]acetamide
CID 108564583
methyl 1-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)piperidine-3-carboxylate
CID 108754862
5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-2-propan-2-ylisoindole-1,3-dione
CID 108533723
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206
2-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 110365423

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-tert-butyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione (CID 108545919) is 2-tert-butyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-tert-butyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-tert-butyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione is CC(C)C(=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-methylpropanoyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
The InChIKey is JRBPGPCAQPOIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-14(2)18(26)23-9-6-10-24(12-11-23)19(27)15-7-8-16-17(13-15)21(29)25(20(16)28)22(3,4)5/h7-8,13-14H,6,9-12H2,1-5H3.
What are the key properties of 2-tert-butyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione?
2-tert-butyl-5-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione has a molecular weight of 399.49 g/mol, XLogP of 2.41, 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-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 108545919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).