1-N'-(4-fluorophenyl)-1-N-[4-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

C32H31FN4O7 — CID 71465781

About 1-N'-(4-fluorophenyl)-1-N-[4-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 71465781) has the molecular formula C32H31FN4O7 and a molecular weight of 602.62 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(4-fluorophenyl)-1-N-[4-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 71465781
• Molecular Formula: C32H31FN4O7
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.22
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N-[4-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OCCCCC(=O)NO
• InChI: InChI=1S/C32H31FN4O7/c1-42-27-18-24-25(19-28(27)43-17-3-2-4-29(38)37-41)34-16-13-26(24)44-23-11-9-22(10-12-23)36-31(40)32(14-15-32)30(39)35-21-7-5-20(33)6-8-21/h5-13,16,18-19,41H,2-4,14-15,17H2,1H3,(H,35,39)(H,36,40)(H,37,38)
• InChIKey: SHXJVRLOCRHPAI-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 148.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	5.59
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-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide (CID 71465781) is 1-N'-(4-fluorophenyl)-1-N-[4-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2cc1OCCCCC(=O)NO.

What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is SHXJVRLOCRHPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN4O7/c1-42-27-18-24-25(19-28(27)43-17-3-2-4-29(38)37-41)34-16-13-26(24)44-23-11-9-22(10-12-23)36-31(40)32(14-15-32)30(39)35-21-7-5-20(33)6-8-21/h5-13,16,18-19,41H,2-4,14-15,17H2,1H3,(H,35,39)(H,36,40)(H,37,38).

What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide?

1-N'-(4-fluorophenyl)-1-N-[4-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 602.62 g/mol, XLogP of 5.59, 13 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-[7-[5-(hydroxyamino)-5-oxopentoxy]-6-methoxyquinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 71465781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).