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

C66H60F4MgN6O14 — CID 142330478

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

magnesium bis(6-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate) (PubChem CID 142330478) has the molecular formula C66H60F4MgN6O14 and a molecular weight of 1261.53 g/mol. Its IUPAC name is magnesium bis(6-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate).

Molecular Properties

• Compound Name: magnesium bis(6-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate)
• PubChem CID: 142330478
• Molecular Formula: C66H60F4MgN6O14
• Molecular Weight: 1261.53 g/mol
• Exact Mass: 1260.40
• IUPAC Name: magnesium bis(6-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate)
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCCCC(=O)[O-].COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCCCC(=O)[O-].[Mg+2]
• InChI: InChI=1S/2C33H31F2N3O7.Mg/c2*1-43-28-18-23-25(19-29(28)44-16-4-2-3-5-30(39)40)36-15-12-26(23)45-27-11-10-22(17-24(27)35)38-32(42)33(13-14-33)31(41)37-21-8-6-20(34)7-9-21;/h2*6-12,15,17-19H,2-5,13-14,16H2,1H3,(H,37,41)(H,38,42)(H,39,40);/q;;+2/p-2
• InChIKey: NRPTZFYWIRHMIU-UHFFFAOYSA-L
• XLogP: 10.34
• TPSA: 277.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.53
LogP ≤ 5	10.34
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 magnesium bis(6-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate)?

The IUPAC name of magnesium bis(6-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate) (CID 142330478) is magnesium bis(6-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate).

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

The canonical SMILES for magnesium bis(6-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate) is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCCCC(=O)[O-].COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCCCC(=O)[O-].[Mg+2].

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

The InChIKey is NRPTZFYWIRHMIU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C33H31F2N3O7.Mg/c2*1-43-28-18-23-25(19-29(28)44-16-4-2-3-5-30(39)40)36-15-12-26(23)45-27-11-10-22(17-24(27)35)38-32(42)33(13-14-33)31(41)37-21-8-6-20(34)7-9-21;/h2*6-12,15,17-19H,2-5,13-14,16H2,1H3,(H,37,41)(H,38,42)(H,39,40);/q;;+2/p-2.

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

magnesium bis(6-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate) has a molecular weight of 1261.53 g/mol, XLogP of 10.34, 28 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium bis(6-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate) is sourced from PubChem (CID 142330478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).