13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

C26H30N4O4 — CID 156611754

About 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one

13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (PubChem CID 156611754) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

Molecular Properties

• Compound Name: 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
• PubChem CID: 156611754
• Molecular Formula: C26H30N4O4
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.23
• IUPAC Name: 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
• SMILES: O=C1NCCCCCCN(C(=O)c2ccoc2)C2CC(c3nc(Cc4ccccc4)no3)CC12
• InChI: InChI=1S/C26H30N4O4/c31-24-21-15-20(25-28-23(29-34-25)14-18-8-4-3-5-9-18)16-22(21)30(12-7-2-1-6-11-27-24)26(32)19-10-13-33-17-19/h3-5,8-10,13,17,20-22H,1-2,6-7,11-12,14-16H2,(H,27,31)
• InChIKey: ACMBMDKXSCNHNO-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 101.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?

The IUPAC name of 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one (CID 156611754) is 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one.

What is the SMILES notation for 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?

The canonical SMILES for 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is O=C1NCCCCCCN(C(=O)c2ccoc2)C2CC(c3nc(Cc4ccccc4)no3)CC12.

What is the InChIKey of 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?

The InChIKey is ACMBMDKXSCNHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c31-24-21-15-20(25-28-23(29-34-25)14-18-8-4-3-5-9-18)16-22(21)30(12-7-2-1-6-11-27-24)26(32)19-10-13-33-17-19/h3-5,8-10,13,17,20-22H,1-2,6-7,11-12,14-16H2,(H,27,31).

What are the key properties of 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one?

13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one has a molecular weight of 462.55 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(3-benzyl-1,2,4-oxadiazol-5-yl)-2-(furan-3-carbonyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one is sourced from PubChem (CID 156611754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).