5-[(4R)-8-ethynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole

C23H15N5O3 — CID 122582105

About 5-[(4R)-8-ethynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole

5-[(4R)-8-ethynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (PubChem CID 122582105) has the molecular formula C23H15N5O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is 5-[(4R)-8-ethynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 5-[(4R)-8-ethynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
• PubChem CID: 122582105
• Molecular Formula: C23H15N5O3
• Molecular Weight: 409.41 g/mol
• Exact Mass: 409.12
• IUPAC Name: 5-[(4R)-8-ethynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole
• SMILES: C#Cc1ccc2c(c1)C(c1ccccc1[N+](=O)[O-])=N[C@H](C)c1c(-c3cnco3)ncn1-2
• InChI: InChI=1S/C23H15N5O3/c1-3-15-8-9-18-17(10-15)21(16-6-4-5-7-19(16)28(29)30)26-14(2)23-22(25-12-27(18)23)20-11-24-13-31-20/h1,4-14H,2H3/t14-/m1/s1
• InChIKey: UMJYADPTKPDFMK-CQSZACIVSA-N
• XLogP: 4.33
• TPSA: 99.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.41
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-8-ethynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?

The IUPAC name of 5-[(4R)-8-ethynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole (CID 122582105) is 5-[(4R)-8-ethynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole.

What is the SMILES notation for 5-[(4R)-8-ethynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?

The canonical SMILES for 5-[(4R)-8-ethynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is C#Cc1ccc2c(c1)C(c1ccccc1[N+](=O)[O-])=N[C@H](C)c1c(-c3cnco3)ncn1-2.

What is the InChIKey of 5-[(4R)-8-ethynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?

The InChIKey is UMJYADPTKPDFMK-CQSZACIVSA-N. The full InChI is InChI=1S/C23H15N5O3/c1-3-15-8-9-18-17(10-15)21(16-6-4-5-7-19(16)28(29)30)26-14(2)23-22(25-12-27(18)23)20-11-24-13-31-20/h1,4-14H,2H3/t14-/m1/s1.

What are the key properties of 5-[(4R)-8-ethynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole?

5-[(4R)-8-ethynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole has a molecular weight of 409.41 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R)-8-ethynyl-4-methyl-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl]-1,3-oxazole is sourced from PubChem (CID 122582105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).