1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one

C21H22N4O2 — CID 155918911

About 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one

1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one (PubChem CID 155918911) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one.

Molecular Properties

• Compound Name: 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one
• PubChem CID: 155918911
• Molecular Formula: C21H22N4O2
• Molecular Weight: 362.43 g/mol
• Exact Mass: 362.17
• IUPAC Name: 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one
• SMILES: Cn1nc(-c2ccccc2)c2c1CCN(C(=O)c1ccn(C)c(=O)c1)CC2
• InChI: InChI=1S/C21H22N4O2/c1-23-11-8-16(14-19(23)26)21(27)25-12-9-17-18(10-13-25)24(2)22-20(17)15-6-4-3-5-7-15/h3-8,11,14H,9-10,12-13H2,1-2H3
• InChIKey: CZHPOYXJXYWTOC-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 60.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.43
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one?

The IUPAC name of 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one (CID 155918911) is 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one.

What is the SMILES notation for 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one?

The canonical SMILES for 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one is Cn1nc(-c2ccccc2)c2c1CCN(C(=O)c1ccn(C)c(=O)c1)CC2.

What is the InChIKey of 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one?

The InChIKey is CZHPOYXJXYWTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-23-11-8-16(14-19(23)26)21(27)25-12-9-17-18(10-13-25)24(2)22-20(17)15-6-4-3-5-7-15/h3-8,11,14H,9-10,12-13H2,1-2H3.

What are the key properties of 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one?

1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one has a molecular weight of 362.43 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-(1-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[4,5-d]azepine-6-carbonyl)pyridin-2-one is sourced from PubChem (CID 155918911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).