6-benzyl-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

C21H22N4O2 — CID 134806560

About 6-benzyl-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

6-benzyl-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134806560) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 6-benzyl-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

• Compound Name: 6-benzyl-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
• PubChem CID: 134806560
• Molecular Formula: C21H22N4O2
• Molecular Weight: 362.43 g/mol
• Exact Mass: 362.17
• IUPAC Name: 6-benzyl-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
• SMILES: O=C(NCc1ccncc1)c1nc2c(o1)CCN(Cc1ccccc1)CC2
• InChI: InChI=1S/C21H22N4O2/c26-20(23-14-16-6-10-22-11-7-16)21-24-18-8-12-25(13-9-19(18)27-21)15-17-4-2-1-3-5-17/h1-7,10-11H,8-9,12-15H2,(H,23,26)
• InChIKey: PWJNBPXRMVDOCQ-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.43
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-benzyl-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134806560) is 6-benzyl-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

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

The canonical SMILES for 6-benzyl-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(NCc1ccncc1)c1nc2c(o1)CCN(Cc1ccccc1)CC2.

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

The InChIKey is PWJNBPXRMVDOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-20(23-14-16-6-10-22-11-7-16)21-24-18-8-12-25(13-9-19(18)27-21)15-17-4-2-1-3-5-17/h1-7,10-11H,8-9,12-15H2,(H,23,26).

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

6-benzyl-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 362.43 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-N-(pyridin-4-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134806560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).