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

C34H32FN5O7 — CID 162646816

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

N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide (PubChem CID 162646816) has the molecular formula C34H32FN5O7 and a molecular weight of 641.66 g/mol. Its IUPAC name is N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
• PubChem CID: 162646816
• Molecular Formula: C34H32FN5O7
• Molecular Weight: 641.66 g/mol
• Exact Mass: 641.23
• IUPAC Name: N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5)cc(C)c4=O)cc3F)ccnc2cc1OCCCCCC(=O)NO
• InChI: InChI=1S/C34H32FN5O7/c1-21-20-40(23-9-5-3-6-10-23)38-32(33(21)42)34(43)37-22-12-13-28(25(35)17-22)47-27-14-15-36-26-19-30(29(45-2)18-24(26)27)46-16-8-4-7-11-31(41)39-44/h3,5-6,9-10,12-15,17-20,44H,4,7-8,11,16H2,1-2H3,(H,37,43)(H,39,41)
• InChIKey: GTISQOWXDPCOKH-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 153.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.66
LogP ≤ 5	5.73
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]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide (CID 162646816) is N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide.

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

The canonical SMILES for N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5ccccc5)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]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide?

The InChIKey is GTISQOWXDPCOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32FN5O7/c1-21-20-40(23-9-5-3-6-10-23)38-32(33(21)42)34(43)37-22-12-13-28(25(35)17-22)47-27-14-15-36-26-19-30(29(45-2)18-24(26)27)46-16-8-4-7-11-31(41)39-44/h3,5-6,9-10,12-15,17-20,44H,4,7-8,11,16H2,1-2H3,(H,37,43)(H,39,41).

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

N-[3-fluoro-4-[7-[6-(hydroxyamino)-6-oxohexoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide has a molecular weight of 641.66 g/mol, XLogP of 5.73, 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]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide is sourced from PubChem (CID 162646816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).