1-N'-(4-fluorophenyl)-1-N-[4-[6-[4-(hydroxyamino)-4-oxobutoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C31H29FN4O7 — CID 71465938

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

1-N'-(4-fluorophenyl)-1-N-[4-[6-[4-(hydroxyamino)-4-oxobutoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 71465938) has the molecular formula C31H29FN4O7 and a molecular weight of 588.59 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[6-[4-(hydroxyamino)-4-oxobutoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(4-fluorophenyl)-1-N-[4-[6-[4-(hydroxyamino)-4-oxobutoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 71465938
• Molecular Formula: C31H29FN4O7
• Molecular Weight: 588.59 g/mol
• Exact Mass: 588.20
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N-[4-[6-[4-(hydroxyamino)-4-oxobutoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OCCCC(=O)NO
• InChI: InChI=1S/C31H29FN4O7/c1-41-26-18-24-23(17-27(26)42-16-2-3-28(37)36-40)25(12-15-33-24)43-22-10-8-21(9-11-22)35-30(39)31(13-14-31)29(38)34-20-6-4-19(32)5-7-20/h4-12,15,17-18,40H,2-3,13-14,16H2,1H3,(H,34,38)(H,35,39)(H,36,37)
• InChIKey: MCZBWSRACCOPSH-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 148.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.59
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
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'}, {'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'-(4-fluorophenyl)-1-N-[4-[6-[4-(hydroxyamino)-4-oxobutoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[6-[4-(hydroxyamino)-4-oxobutoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 71465938) is 1-N'-(4-fluorophenyl)-1-N-[4-[6-[4-(hydroxyamino)-4-oxobutoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[6-[4-(hydroxyamino)-4-oxobutoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OCCCC(=O)NO.

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

The InChIKey is MCZBWSRACCOPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O7/c1-41-26-18-24-23(17-27(26)42-16-2-3-28(37)36-40)25(12-15-33-24)43-22-10-8-21(9-11-22)35-30(39)31(13-14-31)29(38)34-20-6-4-19(32)5-7-20/h4-12,15,17-18,40H,2-3,13-14,16H2,1H3,(H,34,38)(H,35,39)(H,36,37).

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

1-N'-(4-fluorophenyl)-1-N-[4-[6-[4-(hydroxyamino)-4-oxobutoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 588.59 g/mol, XLogP of 5.20, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(4-fluorophenyl)-1-N-[4-[6-[4-(hydroxyamino)-4-oxobutoxy]-7-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 71465938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).