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

C32H28FN5O7 — CID 162663981

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

N-[3-fluoro-4-[7-[4-(hydroxyamino)-4-oxobutoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide (PubChem CID 162663981) has the molecular formula C32H28FN5O7 and a molecular weight of 613.60 g/mol. Its IUPAC name is N-[3-fluoro-4-[7-[4-(hydroxyamino)-4-oxobutoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[7-[4-(hydroxyamino)-4-oxobutoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
• PubChem CID: 162663981
• Molecular Formula: C32H28FN5O7
• Molecular Weight: 613.60 g/mol
• Exact Mass: 613.20
• IUPAC Name: N-[3-fluoro-4-[7-[4-(hydroxyamino)-4-oxobutoxy]-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)ccnc2cc1OCCCC(=O)NO
• InChI: InChI=1S/C32H28FN5O7/c1-19-18-38(21-7-4-3-5-8-21)36-30(31(19)40)32(41)35-20-10-11-26(23(33)15-20)45-25-12-13-34-24-17-28(27(43-2)16-22(24)25)44-14-6-9-29(39)37-42/h3-5,7-8,10-13,15-18,42H,6,9,14H2,1-2H3,(H,35,41)(H,37,39)
• InChIKey: GGMHJYFCJKFZJI-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 153.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.60
LogP ≤ 5	4.95
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-[4-(hydroxyamino)-4-oxobutoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide?

The IUPAC name of N-[3-fluoro-4-[7-[4-(hydroxyamino)-4-oxobutoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide (CID 162663981) is N-[3-fluoro-4-[7-[4-(hydroxyamino)-4-oxobutoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide.

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

The canonical SMILES for N-[3-fluoro-4-[7-[4-(hydroxyamino)-4-oxobutoxy]-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)ccnc2cc1OCCCC(=O)NO.

What is the InChIKey of N-[3-fluoro-4-[7-[4-(hydroxyamino)-4-oxobutoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide?

The InChIKey is GGMHJYFCJKFZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN5O7/c1-19-18-38(21-7-4-3-5-8-21)36-30(31(19)40)32(41)35-20-10-11-26(23(33)15-20)45-25-12-13-34-24-17-28(27(43-2)16-22(24)25)44-14-6-9-29(39)37-42/h3-5,7-8,10-13,15-18,42H,6,9,14H2,1-2H3,(H,35,41)(H,37,39).

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

N-[3-fluoro-4-[7-[4-(hydroxyamino)-4-oxobutoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide has a molecular weight of 613.60 g/mol, XLogP of 4.95, 11 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-[4-(hydroxyamino)-4-oxobutoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-5-methyl-4-oxo-1-phenylpyridazine-3-carboxamide is sourced from PubChem (CID 162663981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).