[4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate

C28H31N3O7 — CID 108929657

About [4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate

[4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate (PubChem CID 108929657) has the molecular formula C28H31N3O7 and a molecular weight of 521.57 g/mol. Its IUPAC name is [4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate.

Molecular Properties

• Compound Name: [4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
• PubChem CID: 108929657
• Molecular Formula: C28H31N3O7
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.22
• IUPAC Name: [4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
• SMILES: CCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)CC2)cc1
• InChI: InChI=1S/C28H31N3O7/c1-5-37-27(36)38-20-10-7-18(8-11-20)23(32)29-13-6-14-30(16-15-29)24(33)19-9-12-21-22(17-19)26(35)31(25(21)34)28(2,3)4/h7-12,17H,5-6,13-16H2,1-4H3
• InChIKey: VANJSKTVLYWDFI-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 113.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?

The IUPAC name of [4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate (CID 108929657) is [4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate.

What is the SMILES notation for [4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?

The canonical SMILES for [4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)CC2)cc1.

What is the InChIKey of [4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?

The InChIKey is VANJSKTVLYWDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O7/c1-5-37-27(36)38-20-10-7-18(8-11-20)23(32)29-13-6-14-30(16-15-29)24(33)19-9-12-21-22(17-19)26(35)31(25(21)34)28(2,3)4/h7-12,17H,5-6,13-16H2,1-4H3.

What are the key properties of [4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?

[4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate has a molecular weight of 521.57 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108929657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).