2-[5-(2-fluorophenyl)-2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione

C29H23FN4O4S — CID 67633075

About 2-[5-(2-fluorophenyl)-2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione

2-[5-(2-fluorophenyl)-2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione (PubChem CID 67633075) has the molecular formula C29H23FN4O4S and a molecular weight of 542.59 g/mol. Its IUPAC name is 2-[5-(2-fluorophenyl)-2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[5-(2-fluorophenyl)-2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
• PubChem CID: 67633075
• Molecular Formula: C29H23FN4O4S
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.14
• IUPAC Name: 2-[5-(2-fluorophenyl)-2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione
• SMILES: O=C(CN1C(=O)C(N2C(=O)c3ccccc3C2=O)N=C(c2ccccc2F)c2ccccc21)N1CCSCC1
• InChI: InChI=1S/C29H23FN4O4S/c30-22-11-5-3-9-20(22)25-21-10-4-6-12-23(21)33(17-24(35)32-13-15-39-16-14-32)29(38)26(31-25)34-27(36)18-7-1-2-8-19(18)28(34)37/h1-12,26H,13-17H2
• InChIKey: MMBUAQWIQLYZNW-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 90.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-fluorophenyl)-2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?

The IUPAC name of 2-[5-(2-fluorophenyl)-2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione (CID 67633075) is 2-[5-(2-fluorophenyl)-2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-[5-(2-fluorophenyl)-2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?

The canonical SMILES for 2-[5-(2-fluorophenyl)-2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione is O=C(CN1C(=O)C(N2C(=O)c3ccccc3C2=O)N=C(c2ccccc2F)c2ccccc21)N1CCSCC1.

What is the InChIKey of 2-[5-(2-fluorophenyl)-2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?

The InChIKey is MMBUAQWIQLYZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN4O4S/c30-22-11-5-3-9-20(22)25-21-10-4-6-12-23(21)33(17-24(35)32-13-15-39-16-14-32)29(38)26(31-25)34-27(36)18-7-1-2-8-19(18)28(34)37/h1-12,26H,13-17H2.

What are the key properties of 2-[5-(2-fluorophenyl)-2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione?

2-[5-(2-fluorophenyl)-2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione has a molecular weight of 542.59 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-fluorophenyl)-2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)-3H-1,4-benzodiazepin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 67633075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).