tert-butyl 2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

C24H25IN4O3 — CID 177092995

About tert-butyl 2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

tert-butyl 2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate (PubChem CID 177092995) has the molecular formula C24H25IN4O3 and a molecular weight of 544.39 g/mol. Its IUPAC name is tert-butyl 2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
• PubChem CID: 177092995
• Molecular Formula: C24H25IN4O3
• Molecular Weight: 544.39 g/mol
• Exact Mass: 544.10
• IUPAC Name: tert-butyl 2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
• SMILES: COc1ccc2c(c1)C(c1ccc(I)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
• InChI: InChI=1S/C24H25IN4O3/c1-14-27-28-23-19(13-21(30)32-24(2,3)4)26-22(15-6-8-16(25)9-7-15)18-12-17(31-5)10-11-20(18)29(14)23/h6-12,19H,13H2,1-5H3/t19-/m0/s1
• InChIKey: WGIQXWIKAIRPIA-IBGZPJMESA-N
• XLogP: 4.81
• TPSA: 78.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.39
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?

The IUPAC name of tert-butyl 2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate (CID 177092995) is tert-butyl 2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate is COc1ccc2c(c1)C(c1ccc(I)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2.

What is the InChIKey of tert-butyl 2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?

The InChIKey is WGIQXWIKAIRPIA-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25IN4O3/c1-14-27-28-23-19(13-21(30)32-24(2,3)4)26-22(15-6-8-16(25)9-7-15)18-12-17(31-5)10-11-20(18)29(14)23/h6-12,19H,13H2,1-5H3/t19-/m0/s1.

What are the key properties of tert-butyl 2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?

tert-butyl 2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate has a molecular weight of 544.39 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate is sourced from PubChem (CID 177092995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).