(6R)-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

C25H28N4O — CID 92561605

About (6R)-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one

(6R)-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92561605) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is (6R)-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: (6R)-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
• PubChem CID: 92561605
• Molecular Formula: C25H28N4O
• Molecular Weight: 400.53 g/mol
• Exact Mass: 400.23
• IUPAC Name: (6R)-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
• SMILES: Cc1cccc(CN2CCN(C)C(=O)[C@H](Cc3cccc(-c4cccnc4)c3)C2)n1
• InChI: InChI=1S/C25H28N4O/c1-19-6-3-10-24(27-19)18-29-13-12-28(2)25(30)23(17-29)15-20-7-4-8-21(14-20)22-9-5-11-26-16-22/h3-11,14,16,23H,12-13,15,17-18H2,1-2H3/t23-/m1/s1
• InChIKey: RJHMSSCWLFLZSO-HSZRJFAPSA-N
• XLogP: 3.58
• TPSA: 49.33 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.53
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6R)-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

The IUPAC name of (6R)-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one (CID 92561605) is (6R)-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one.

What is the SMILES notation for (6R)-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

The canonical SMILES for (6R)-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is Cc1cccc(CN2CCN(C)C(=O)[C@H](Cc3cccc(-c4cccnc4)c3)C2)n1.

What is the InChIKey of (6R)-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

The InChIKey is RJHMSSCWLFLZSO-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28N4O/c1-19-6-3-10-24(27-19)18-29-13-12-28(2)25(30)23(17-29)15-20-7-4-8-21(14-20)22-9-5-11-26-16-22/h3-11,14,16,23H,12-13,15,17-18H2,1-2H3/t23-/m1/s1.

What are the key properties of (6R)-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one?

(6R)-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 400.53 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92561605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).