ethyl 3-(1-benzyl-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)-3-phenylpropanoate

C27H25IN2O4 — CID 22905413

About ethyl 3-(1-benzyl-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)-3-phenylpropanoate

ethyl 3-(1-benzyl-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)-3-phenylpropanoate (PubChem CID 22905413) has the molecular formula C27H25IN2O4 and a molecular weight of 568.41 g/mol. Its IUPAC name is ethyl 3-(1-benzyl-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-(1-benzyl-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)-3-phenylpropanoate
• PubChem CID: 22905413
• Molecular Formula: C27H25IN2O4
• Molecular Weight: 568.41 g/mol
• Exact Mass: 568.09
• IUPAC Name: ethyl 3-(1-benzyl-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)-3-phenylpropanoate
• SMILES: CCOC(=O)CC(c1ccccc1)N1CC(=O)N(Cc2ccccc2)c2ccc(I)cc2C1=O
• InChI: InChI=1S/C27H25IN2O4/c1-2-34-26(32)16-24(20-11-7-4-8-12-20)30-18-25(31)29(17-19-9-5-3-6-10-19)23-14-13-21(28)15-22(23)27(30)33/h3-15,24H,2,16-18H2,1H3
• InChIKey: BWIMVHRPHGEJQU-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.41
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-benzyl-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)-3-phenylpropanoate?

The IUPAC name of ethyl 3-(1-benzyl-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)-3-phenylpropanoate (CID 22905413) is ethyl 3-(1-benzyl-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)-3-phenylpropanoate.

What is the SMILES notation for ethyl 3-(1-benzyl-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)-3-phenylpropanoate?

The canonical SMILES for ethyl 3-(1-benzyl-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)-3-phenylpropanoate is CCOC(=O)CC(c1ccccc1)N1CC(=O)N(Cc2ccccc2)c2ccc(I)cc2C1=O.

What is the InChIKey of ethyl 3-(1-benzyl-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)-3-phenylpropanoate?

The InChIKey is BWIMVHRPHGEJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25IN2O4/c1-2-34-26(32)16-24(20-11-7-4-8-12-20)30-18-25(31)29(17-19-9-5-3-6-10-19)23-14-13-21(28)15-22(23)27(30)33/h3-15,24H,2,16-18H2,1H3.

What are the key properties of ethyl 3-(1-benzyl-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)-3-phenylpropanoate?

ethyl 3-(1-benzyl-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)-3-phenylpropanoate has a molecular weight of 568.41 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(1-benzyl-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl)-3-phenylpropanoate is sourced from PubChem (CID 22905413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).