N-[1-[4-[3-[3-fluoro-4-(5-propyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide

C27H34FN5O5 — CID 18539967

About N-[1-[4-[3-[3-fluoro-4-(5-propyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide

N-[1-[4-[3-[3-fluoro-4-(5-propyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide (PubChem CID 18539967) has the molecular formula C27H34FN5O5 and a molecular weight of 527.60 g/mol. Its IUPAC name is N-[1-[4-[3-[3-fluoro-4-(5-propyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-[3-[3-fluoro-4-(5-propyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
• PubChem CID: 18539967
• Molecular Formula: C27H34FN5O5
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.25
• IUPAC Name: N-[1-[4-[3-[3-fluoro-4-(5-propyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
• SMILES: CCCc1nc(-c2ccc(OCCCN3CCCN(C(=O)C(C)NC(=O)c4ccco4)CC3)cc2F)no1
• InChI: InChI=1S/C27H34FN5O5/c1-3-7-24-30-25(31-38-24)21-10-9-20(18-22(21)28)36-17-6-12-32-11-5-13-33(15-14-32)27(35)19(2)29-26(34)23-8-4-16-37-23/h4,8-10,16,18-19H,3,5-7,11-15,17H2,1-2H3,(H,29,34)
• InChIKey: SSQIGIATEFNJFZ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 113.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-[3-fluoro-4-(5-propyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide?

The IUPAC name of N-[1-[4-[3-[3-fluoro-4-(5-propyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide (CID 18539967) is N-[1-[4-[3-[3-fluoro-4-(5-propyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[4-[3-[3-fluoro-4-(5-propyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[1-[4-[3-[3-fluoro-4-(5-propyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide is CCCc1nc(-c2ccc(OCCCN3CCCN(C(=O)C(C)NC(=O)c4ccco4)CC3)cc2F)no1.

What is the InChIKey of N-[1-[4-[3-[3-fluoro-4-(5-propyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide?

The InChIKey is SSQIGIATEFNJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O5/c1-3-7-24-30-25(31-38-24)21-10-9-20(18-22(21)28)36-17-6-12-32-11-5-13-33(15-14-32)27(35)19(2)29-26(34)23-8-4-16-37-23/h4,8-10,16,18-19H,3,5-7,11-15,17H2,1-2H3,(H,29,34).

What are the key properties of N-[1-[4-[3-[3-fluoro-4-(5-propyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide?

N-[1-[4-[3-[3-fluoro-4-(5-propyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide has a molecular weight of 527.60 g/mol, XLogP of 3.54, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[3-[3-fluoro-4-(5-propyl-1,2,4-oxadiazol-3-yl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 18539967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).