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

C23H21FN4O2 — CID 134806555

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

6-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134806555) has the molecular formula C23H21FN4O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 6-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
• PubChem CID: 134806555
• Molecular Formula: C23H21FN4O2
• Molecular Weight: 404.45 g/mol
• Exact Mass: 404.16
• IUPAC Name: 6-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
• SMILES: N#Cc1ccc(CN2CCc3nc(C(=O)NCc4cccc(F)c4)oc3CC2)cc1
• InChI: InChI=1S/C23H21FN4O2/c24-19-3-1-2-18(12-19)14-26-22(29)23-27-20-8-10-28(11-9-21(20)30-23)15-17-6-4-16(13-25)5-7-17/h1-7,12H,8-11,14-15H2,(H,26,29)
• InChIKey: LXNAREKNSDMIQE-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 82.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.45
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134806555) is 6-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

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

The canonical SMILES for 6-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is N#Cc1ccc(CN2CCc3nc(C(=O)NCc4cccc(F)c4)oc3CC2)cc1.

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

The InChIKey is LXNAREKNSDMIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O2/c24-19-3-1-2-18(12-19)14-26-22(29)23-27-20-8-10-28(11-9-21(20)30-23)15-17-6-4-16(13-25)5-7-17/h1-7,12H,8-11,14-15H2,(H,26,29).

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

6-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(4-cyanophenyl)methyl]-N-[(3-fluorophenyl)methyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134806555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).