lithium 7-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate

C34H32ClFLiN3O7 — CID 139415422

About lithium 7-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate

lithium 7-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate (PubChem CID 139415422) has the molecular formula C34H32ClFLiN3O7 and a molecular weight of 656.04 g/mol. Its IUPAC name is lithium 7-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate.

Molecular Properties

• Compound Name: lithium 7-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate
• PubChem CID: 139415422
• Molecular Formula: C34H32ClFLiN3O7
• Molecular Weight: 656.04 g/mol
• Exact Mass: 655.21
• IUPAC Name: lithium 7-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(Cl)c5)CC4)cc3F)ccnc2cc1OCCCCCCC(=O)[O-].[Li+]
• InChI: InChI=1S/C34H33ClFN3O7.Li/c1-44-29-19-24-26(20-30(29)45-16-5-3-2-4-9-31(40)41)37-15-12-27(24)46-28-11-10-23(18-25(28)36)39-33(43)34(13-14-34)32(42)38-22-8-6-7-21(35)17-22;/h6-8,10-12,15,17-20H,2-5,9,13-14,16H2,1H3,(H,38,42)(H,39,43)(H,40,41);/q;+1/p-1
• InChIKey: VGPHWIIEYWZLAX-UHFFFAOYSA-M
• XLogP: 3.27
• TPSA: 138.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.04
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium 7-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate?

The IUPAC name of lithium 7-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate (CID 139415422) is lithium 7-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate.

What is the SMILES notation for lithium 7-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate?

The canonical SMILES for lithium 7-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5cccc(Cl)c5)CC4)cc3F)ccnc2cc1OCCCCCCC(=O)[O-].[Li+].

What is the InChIKey of lithium 7-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate?

The InChIKey is VGPHWIIEYWZLAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H33ClFN3O7.Li/c1-44-29-19-24-26(20-30(29)45-16-5-3-2-4-9-31(40)41)37-15-12-27(24)46-28-11-10-23(18-25(28)36)39-33(43)34(13-14-34)32(42)38-22-8-6-7-21(35)17-22;/h6-8,10-12,15,17-20H,2-5,9,13-14,16H2,1H3,(H,38,42)(H,39,43)(H,40,41);/q;+1/p-1.

What are the key properties of lithium 7-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate?

lithium 7-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate has a molecular weight of 656.04 g/mol, XLogP of 3.27, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 7-[4-[4-[[1-[(3-chlorophenyl)carbamoyl]cyclopropanecarbonyl]amino]-2-fluorophenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate is sourced from PubChem (CID 139415422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).