5-[(4R)-6-(4-chlorophenyl)-4-iodo-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one

C23H19ClIN5O — CID 89180930

About 5-[(4R)-6-(4-chlorophenyl)-4-iodo-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one

5-[(4R)-6-(4-chlorophenyl)-4-iodo-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one (PubChem CID 89180930) has the molecular formula C23H19ClIN5O and a molecular weight of 543.80 g/mol. Its IUPAC name is 5-[(4R)-6-(4-chlorophenyl)-4-iodo-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 5-[(4R)-6-(4-chlorophenyl)-4-iodo-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one
• PubChem CID: 89180930
• Molecular Formula: C23H19ClIN5O
• Molecular Weight: 543.80 g/mol
• Exact Mass: 543.03
• IUPAC Name: 5-[(4R)-6-(4-chlorophenyl)-4-iodo-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one
• SMILES: Cc1nnc2n1-c1ccc(-c3ccc(=O)n(C)c3)cc1N(c1ccc(Cl)cc1)C[C@H]2I
• InChI: InChI=1S/C23H19ClIN5O/c1-14-26-27-23-19(25)13-29(18-7-5-17(24)6-8-18)21-11-15(3-9-20(21)30(14)23)16-4-10-22(31)28(2)12-16/h3-12,19H,13H2,1-2H3/t19-/m1/s1
• InChIKey: BXZWCNPYUGQWOG-LJQANCHMSA-N
• XLogP: 5.22
• TPSA: 55.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.80
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-6-(4-chlorophenyl)-4-iodo-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one?

The IUPAC name of 5-[(4R)-6-(4-chlorophenyl)-4-iodo-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one (CID 89180930) is 5-[(4R)-6-(4-chlorophenyl)-4-iodo-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one.

What is the SMILES notation for 5-[(4R)-6-(4-chlorophenyl)-4-iodo-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one?

The canonical SMILES for 5-[(4R)-6-(4-chlorophenyl)-4-iodo-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one is Cc1nnc2n1-c1ccc(-c3ccc(=O)n(C)c3)cc1N(c1ccc(Cl)cc1)C[C@H]2I.

What is the InChIKey of 5-[(4R)-6-(4-chlorophenyl)-4-iodo-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one?

The InChIKey is BXZWCNPYUGQWOG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H19ClIN5O/c1-14-26-27-23-19(25)13-29(18-7-5-17(24)6-8-18)21-11-15(3-9-20(21)30(14)23)16-4-10-22(31)28(2)12-16/h3-12,19H,13H2,1-2H3/t19-/m1/s1.

What are the key properties of 5-[(4R)-6-(4-chlorophenyl)-4-iodo-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one?

5-[(4R)-6-(4-chlorophenyl)-4-iodo-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one has a molecular weight of 543.80 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4R)-6-(4-chlorophenyl)-4-iodo-1-methyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-8-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 89180930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).