7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

C33H26Cl2N6O — CID 67401336

About 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine

7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (PubChem CID 67401336) has the molecular formula C33H26Cl2N6O and a molecular weight of 593.52 g/mol. Its IUPAC name is 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• PubChem CID: 67401336
• Molecular Formula: C33H26Cl2N6O
• Molecular Weight: 593.52 g/mol
• Exact Mass: 592.15
• IUPAC Name: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
• SMILES: CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
• InChI: InChI=1S/C17H13ClN4.C16H13ClN2O/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16;1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3;2-9H,10H2,1H3
• InChIKey: JGYXCLCOKJEZCH-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 75.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.52
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The IUPAC name of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine (CID 67401336) is 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine.

What is the SMILES notation for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The canonical SMILES for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2.

What is the InChIKey of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

The InChIKey is JGYXCLCOKJEZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4.C16H13ClN2O/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16;1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3;2-9H,10H2,1H3.

What are the key properties of 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine?

7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine has a molecular weight of 593.52 g/mol, XLogP of 6.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine is sourced from PubChem (CID 67401336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).