1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

C21H27FN4O2 — CID 56880772

About 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 56880772) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
• PubChem CID: 56880772
• Molecular Formula: C21H27FN4O2
• Molecular Weight: 386.47 g/mol
• Exact Mass: 386.21
• IUPAC Name: 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
• SMILES: CC(C)C1CN(Cc2nnc(C3CC3)o2)CCC(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C21H27FN4O2/c1-14(2)18-12-25(13-19-23-24-21(28-19)16-5-6-16)10-9-20(27)26(18)11-15-3-7-17(22)8-4-15/h3-4,7-8,14,16,18H,5-6,9-13H2,1-2H3
• InChIKey: VURWPJGCKWAUSO-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 62.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.47
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?

The IUPAC name of 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 56880772) is 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

What is the SMILES notation for 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?

The canonical SMILES for 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is CC(C)C1CN(Cc2nnc(C3CC3)o2)CCC(=O)N1Cc1ccc(F)cc1.

What is the InChIKey of 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?

The InChIKey is VURWPJGCKWAUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-14(2)18-12-25(13-19-23-24-21(28-19)16-5-6-16)10-9-20(27)26(18)11-15-3-7-17(22)8-4-15/h3-4,7-8,14,16,18H,5-6,9-13H2,1-2H3.

What are the key properties of 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?

1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 386.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 56880772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).