2-[2-fluoro-4-[7-methoxy-6-(4-oxopentoxy)quinolin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide

C30H29F4N3O5 — CID 158234776

About 2-[2-fluoro-4-[7-methoxy-6-(4-oxopentoxy)quinolin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide

2-[2-fluoro-4-[7-methoxy-6-(4-oxopentoxy)quinolin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide (PubChem CID 158234776) has the molecular formula C30H29F4N3O5 and a molecular weight of 587.57 g/mol. Its IUPAC name is 2-[2-fluoro-4-[7-methoxy-6-(4-oxopentoxy)quinolin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-fluoro-4-[7-methoxy-6-(4-oxopentoxy)quinolin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide
• PubChem CID: 158234776
• Molecular Formula: C30H29F4N3O5
• Molecular Weight: 587.57 g/mol
• Exact Mass: 587.20
• IUPAC Name: 2-[2-fluoro-4-[7-methoxy-6-(4-oxopentoxy)quinolin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide
• SMILES: COc1cc2ncc(-c3ccc(CC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c(F)c3)cc2cc1OCCCC(C)=O
• InChI: InChI=1S/C30H29F4N3O5/c1-17(38)6-5-9-41-25-12-20-10-21(16-35-23(20)14-24(25)40-4)18-7-8-19(22(31)11-18)13-28(39)36-27-15-26(42-37-27)29(2,3)30(32,33)34/h7-8,10-12,14-16H,5-6,9,13H2,1-4H3,(H,36,37,39)
• InChIKey: GEVCKTCVWOAJNZ-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 103.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.57
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[7-methoxy-6-(4-oxopentoxy)quinolin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide?

The IUPAC name of 2-[2-fluoro-4-[7-methoxy-6-(4-oxopentoxy)quinolin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide (CID 158234776) is 2-[2-fluoro-4-[7-methoxy-6-(4-oxopentoxy)quinolin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide.

What is the SMILES notation for 2-[2-fluoro-4-[7-methoxy-6-(4-oxopentoxy)quinolin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide?

The canonical SMILES for 2-[2-fluoro-4-[7-methoxy-6-(4-oxopentoxy)quinolin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide is COc1cc2ncc(-c3ccc(CC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c(F)c3)cc2cc1OCCCC(C)=O.

What is the InChIKey of 2-[2-fluoro-4-[7-methoxy-6-(4-oxopentoxy)quinolin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide?

The InChIKey is GEVCKTCVWOAJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N3O5/c1-17(38)6-5-9-41-25-12-20-10-21(16-35-23(20)14-24(25)40-4)18-7-8-19(22(31)11-18)13-28(39)36-27-15-26(42-37-27)29(2,3)30(32,33)34/h7-8,10-12,14-16H,5-6,9,13H2,1-4H3,(H,36,37,39).

What are the key properties of 2-[2-fluoro-4-[7-methoxy-6-(4-oxopentoxy)quinolin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide?

2-[2-fluoro-4-[7-methoxy-6-(4-oxopentoxy)quinolin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide has a molecular weight of 587.57 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-4-[7-methoxy-6-(4-oxopentoxy)quinolin-3-yl]phenyl]-N-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]acetamide is sourced from PubChem (CID 158234776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).