2-[6-[1-(4-aminobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]hexyl]isoindole-1,3-dione

C30H30N4O4 — CID 22405177

About 2-[6-[1-(4-aminobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]hexyl]isoindole-1,3-dione

2-[6-[1-(4-aminobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]hexyl]isoindole-1,3-dione (PubChem CID 22405177) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[6-[1-(4-aminobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]hexyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[6-[1-(4-aminobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]hexyl]isoindole-1,3-dione
• PubChem CID: 22405177
• Molecular Formula: C30H30N4O4
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.23
• IUPAC Name: 2-[6-[1-(4-aminobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]hexyl]isoindole-1,3-dione
• SMILES: Nc1ccc(C(=O)N2CCC(=O)N(CCCCCCN3C(=O)c4ccccc4C3=O)c3ccccc32)cc1
• InChI: InChI=1S/C30H30N4O4/c31-22-15-13-21(14-16-22)28(36)33-20-17-27(35)32(25-11-5-6-12-26(25)33)18-7-1-2-8-19-34-29(37)23-9-3-4-10-24(23)30(34)38/h3-6,9-16H,1-2,7-8,17-20,31H2
• InChIKey: DRHZZIBRVGMZIH-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 104.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-(4-aminobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]hexyl]isoindole-1,3-dione?

The IUPAC name of 2-[6-[1-(4-aminobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]hexyl]isoindole-1,3-dione (CID 22405177) is 2-[6-[1-(4-aminobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]hexyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[6-[1-(4-aminobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]hexyl]isoindole-1,3-dione?

The canonical SMILES for 2-[6-[1-(4-aminobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]hexyl]isoindole-1,3-dione is Nc1ccc(C(=O)N2CCC(=O)N(CCCCCCN3C(=O)c4ccccc4C3=O)c3ccccc32)cc1.

What is the InChIKey of 2-[6-[1-(4-aminobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]hexyl]isoindole-1,3-dione?

The InChIKey is DRHZZIBRVGMZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c31-22-15-13-21(14-16-22)28(36)33-20-17-27(35)32(25-11-5-6-12-26(25)33)18-7-1-2-8-19-34-29(37)23-9-3-4-10-24(23)30(34)38/h3-6,9-16H,1-2,7-8,17-20,31H2.

What are the key properties of 2-[6-[1-(4-aminobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]hexyl]isoindole-1,3-dione?

2-[6-[1-(4-aminobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]hexyl]isoindole-1,3-dione has a molecular weight of 510.59 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-(4-aminobenzoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]hexyl]isoindole-1,3-dione is sourced from PubChem (CID 22405177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).