1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C29H24F2N4O7 — CID 71465577

About 1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 71465577) has the molecular formula C29H24F2N4O7 and a molecular weight of 578.53 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 71465577
• Molecular Formula: C29H24F2N4O7
• Molecular Weight: 578.53 g/mol
• Exact Mass: 578.16
• IUPAC Name: 1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OCC(=O)NO
• InChI: InChI=1S/C29H24F2N4O7/c1-40-24-14-21-19(13-25(24)41-15-26(36)35-39)22(8-11-32-21)42-23-7-6-18(12-20(23)31)34-28(38)29(9-10-29)27(37)33-17-4-2-16(30)3-5-17/h2-8,11-14,39H,9-10,15H2,1H3,(H,33,37)(H,34,38)(H,35,36)
• InChIKey: BYZVPQSTYSPOIV-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 148.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.53
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 71465577) is 1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OCC(=O)NO.

What is the InChIKey of 1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is BYZVPQSTYSPOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O7/c1-40-24-14-21-19(13-25(24)41-15-26(36)35-39)22(8-11-32-21)42-23-7-6-18(12-20(23)31)34-28(38)29(9-10-29)27(37)33-17-4-2-16(30)3-5-17/h2-8,11-14,39H,9-10,15H2,1H3,(H,33,37)(H,34,38)(H,35,36).

What are the key properties of 1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 578.53 g/mol, XLogP of 4.56, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 71465577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).