6-[(4-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

C22H23N3O2 — CID 134805899

About 6-[(4-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

6-[(4-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134805899) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 6-[(4-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[(4-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
• PubChem CID: 134805899
• Molecular Formula: C22H23N3O2
• Molecular Weight: 361.45 g/mol
• Exact Mass: 361.18
• IUPAC Name: 6-[(4-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
• SMILES: Cc1ccc(CN2CCc3nc(C(=O)Nc4ccccc4)oc3CC2)cc1
• InChI: InChI=1S/C22H23N3O2/c1-16-7-9-17(10-8-16)15-25-13-11-19-20(12-14-25)27-22(24-19)21(26)23-18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,23,26)
• InChIKey: BMDLGMWZIHRPLT-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 58.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.45
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?

The IUPAC name of 6-[(4-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134805899) is 6-[(4-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

What is the SMILES notation for 6-[(4-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?

The canonical SMILES for 6-[(4-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is Cc1ccc(CN2CCc3nc(C(=O)Nc4ccccc4)oc3CC2)cc1.

What is the InChIKey of 6-[(4-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?

The InChIKey is BMDLGMWZIHRPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-16-7-9-17(10-8-16)15-25-13-11-19-20(12-14-25)27-22(24-19)21(26)23-18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,23,26).

What are the key properties of 6-[(4-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?

6-[(4-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-methylphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134805899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).