calcium bis(7-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate)

C68H64CaF4N6O14 — CID 142330410

About calcium bis(7-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate)

calcium bis(7-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate) (PubChem CID 142330410) has the molecular formula C68H64CaF4N6O14 and a molecular weight of 1305.36 g/mol. Its IUPAC name is calcium bis(7-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate).

Molecular Properties

• Compound Name: calcium bis(7-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate)
• PubChem CID: 142330410
• Molecular Formula: C68H64CaF4N6O14
• Molecular Weight: 1305.36 g/mol
• Exact Mass: 1304.40
• IUPAC Name: calcium bis(7-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate)
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCCCCC(=O)[O-].COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCCCCC(=O)[O-].[Ca+2]
• InChI: InChI=1S/2C34H33F2N3O7.Ca/c2*1-44-29-19-24-26(20-30(29)45-17-5-3-2-4-6-31(40)41)37-16-13-27(24)46-28-12-11-23(18-25(28)36)39-33(43)34(14-15-34)32(42)38-22-9-7-21(35)8-10-22;/h2*7-13,16,18-20H,2-6,14-15,17H2,1H3,(H,38,42)(H,39,43)(H,40,41);/q;;+2/p-2
• InChIKey: XEUPNEVBVWUPCJ-UHFFFAOYSA-L
• XLogP: 11.12
• TPSA: 277.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.36
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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 calcium bis(7-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate)?

The IUPAC name of calcium bis(7-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate) (CID 142330410) is calcium bis(7-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate).

What is the SMILES notation for calcium bis(7-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate)?

The canonical SMILES for calcium bis(7-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate) is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCCCCC(=O)[O-].COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCCCCC(=O)[O-].[Ca+2].

What is the InChIKey of calcium bis(7-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate)?

The InChIKey is XEUPNEVBVWUPCJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C34H33F2N3O7.Ca/c2*1-44-29-19-24-26(20-30(29)45-17-5-3-2-4-6-31(40)41)37-16-13-27(24)46-28-12-11-23(18-25(28)36)39-33(43)34(14-15-34)32(42)38-22-9-7-21(35)8-10-22;/h2*7-13,16,18-20H,2-6,14-15,17H2,1H3,(H,38,42)(H,39,43)(H,40,41);/q;;+2/p-2.

What are the key properties of calcium bis(7-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate)?

calcium bis(7-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate) has a molecular weight of 1305.36 g/mol, XLogP of 11.12, 30 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for calcium bis(7-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate) is sourced from PubChem (CID 142330410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).