N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxamide

C34H31F2N5O7 — CID 162672105

About N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxamide

N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxamide (PubChem CID 162672105) has the molecular formula C34H31F2N5O7 and a molecular weight of 659.65 g/mol. Its IUPAC name is N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxamide
• PubChem CID: 162672105
• Molecular Formula: C34H31F2N5O7
• Molecular Weight: 659.65 g/mol
• Exact Mass: 659.22
• IUPAC Name: N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5F)cc(C)c4=O)cc3F)ccnc2cc1OCCCCCC(=O)NO
• InChI: InChI=1S/C34H31F2N5O7/c1-20-19-41(26-9-6-5-8-23(26)35)39-32(33(20)43)34(44)38-21-11-12-28(24(36)16-21)48-27-13-14-37-25-18-30(29(46-2)17-22(25)27)47-15-7-3-4-10-31(42)40-45/h5-6,8-9,11-14,16-19,45H,3-4,7,10,15H2,1-2H3,(H,38,44)(H,40,42)
• InChIKey: KMQLENVKJJQSNV-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 153.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.65
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxamide (CID 162672105) is N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5F)cc(C)c4=O)cc3F)ccnc2cc1OCCCCCC(=O)NO.

What is the InChIKey of N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxamide?

The InChIKey is KMQLENVKJJQSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N5O7/c1-20-19-41(26-9-6-5-8-23(26)35)39-32(33(20)43)34(44)38-21-11-12-28(24(36)16-21)48-27-13-14-37-25-18-30(29(46-2)17-22(25)27)47-15-7-3-4-10-31(42)40-45/h5-6,8-9,11-14,16-19,45H,3-4,7,10,15H2,1-2H3,(H,38,44)(H,40,42).

What are the key properties of N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxamide?

N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxamide has a molecular weight of 659.65 g/mol, XLogP of 5.87, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-(2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxamide is sourced from PubChem (CID 162672105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).