azanium 2-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate

C29H26ClFN4O7 — CID 139415439

About azanium 2-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate

azanium 2-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate (PubChem CID 139415439) has the molecular formula C29H26ClFN4O7 and a molecular weight of 597.00 g/mol. Its IUPAC name is azanium 2-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate.

Molecular Properties

• Compound Name: azanium 2-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate
• PubChem CID: 139415439
• Molecular Formula: C29H26ClFN4O7
• Molecular Weight: 597.00 g/mol
• Exact Mass: 596.15
• IUPAC Name: azanium 2-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate
• SMILES: COc1cc2c(Oc3cccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c3Cl)ccnc2cc1OCC(=O)[O-].[NH4+]
• InChI: InChI=1S/C29H23ClFN3O7.H3N/c1-39-23-13-18-20(14-24(23)40-15-25(35)36)32-12-9-21(18)41-22-4-2-3-19(26(22)30)34-28(38)29(10-11-29)27(37)33-17-7-5-16(31)6-8-17;/h2-9,12-14H,10-11,15H2,1H3,(H,33,37)(H,34,38)(H,35,36);1H3
• InChIKey: HLAXAVCXMBZLEX-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 175.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.00
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azanium 2-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate?

The IUPAC name of azanium 2-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate (CID 139415439) is azanium 2-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate.

What is the SMILES notation for azanium 2-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate?

The canonical SMILES for azanium 2-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate is COc1cc2c(Oc3cccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)c3Cl)ccnc2cc1OCC(=O)[O-].[NH4+].

What is the InChIKey of azanium 2-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate?

The InChIKey is HLAXAVCXMBZLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O7.H3N/c1-39-23-13-18-20(14-24(23)40-15-25(35)36)32-12-9-21(18)41-22-4-2-3-19(26(22)30)34-28(38)29(10-11-29)27(37)33-17-7-5-16(31)6-8-17;/h2-9,12-14H,10-11,15H2,1H3,(H,33,37)(H,34,38)(H,35,36);1H3.

What are the key properties of azanium 2-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate?

azanium 2-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate has a molecular weight of 597.00 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for azanium 2-[4-[2-chloro-3-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate is sourced from PubChem (CID 139415439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).