5-[6-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]methylamino]hexylcarbamoyl]-2-(2-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C37H32ClFN6O7 — CID 89342668

About 5-[6-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]methylamino]hexylcarbamoyl]-2-(2-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[6-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]methylamino]hexylcarbamoyl]-2-(2-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 89342668) has the molecular formula C37H32ClFN6O7 and a molecular weight of 727.15 g/mol. Its IUPAC name is 5-[6-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]methylamino]hexylcarbamoyl]-2-(2-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[6-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]methylamino]hexylcarbamoyl]-2-(2-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 89342668
• Molecular Formula: C37H32ClFN6O7
• Molecular Weight: 727.15 g/mol
• Exact Mass: 726.20
• IUPAC Name: 5-[6-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]methylamino]hexylcarbamoyl]-2-(2-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: N/C(=N\c1ccc(F)c(Cl)c1)c1nonc1CNCCCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3ccc(O)cc23)c(C(=O)O)c1
• InChI: InChI=1S/C37H32ClFN6O7/c38-28-16-21(6-11-29(28)39)43-35(40)34-30(44-52-45-34)19-41-13-3-1-2-4-14-42-36(48)20-5-9-24(26(15-20)37(49)50)33-25-10-7-23(47)18-32(25)51-31-12-8-22(46)17-27(31)33/h5-12,15-18,41,46H,1-4,13-14,19H2,(H2,40,43)(H,42,48)(H,49,50)
• InChIKey: OQIYSYOUSSGEON-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 206.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.15
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]methylamino]hexylcarbamoyl]-2-(2-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[6-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]methylamino]hexylcarbamoyl]-2-(2-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 89342668) is 5-[6-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]methylamino]hexylcarbamoyl]-2-(2-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[6-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]methylamino]hexylcarbamoyl]-2-(2-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[6-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]methylamino]hexylcarbamoyl]-2-(2-hydroxy-6-oxoxanthen-9-yl)benzoic acid is N/C(=N\c1ccc(F)c(Cl)c1)c1nonc1CNCCCCCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3ccc(O)cc23)c(C(=O)O)c1.

What is the InChIKey of 5-[6-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]methylamino]hexylcarbamoyl]-2-(2-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is OQIYSYOUSSGEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClFN6O7/c38-28-16-21(6-11-29(28)39)43-35(40)34-30(44-52-45-34)19-41-13-3-1-2-4-14-42-36(48)20-5-9-24(26(15-20)37(49)50)33-25-10-7-23(47)18-32(25)51-31-12-8-22(46)17-27(31)33/h5-12,15-18,41,46H,1-4,13-14,19H2,(H2,40,43)(H,42,48)(H,49,50).

What are the key properties of 5-[6-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]methylamino]hexylcarbamoyl]-2-(2-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[6-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]methylamino]hexylcarbamoyl]-2-(2-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 727.15 g/mol, XLogP of 6.26, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[4-[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]-1,2,5-oxadiazol-3-yl]methylamino]hexylcarbamoyl]-2-(2-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 89342668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).