N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(3-fluorophenyl)acetamide

C31H30F2N4O6S — CID 87305822

About N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(3-fluorophenyl)acetamide

N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(3-fluorophenyl)acetamide (PubChem CID 87305822) has the molecular formula C31H30F2N4O6S and a molecular weight of 624.67 g/mol. Its IUPAC name is N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(3-fluorophenyl)acetamide
• PubChem CID: 87305822
• Molecular Formula: C31H30F2N4O6S
• Molecular Weight: 624.67 g/mol
• Exact Mass: 624.19
• IUPAC Name: N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(3-fluorophenyl)acetamide
• SMILES: COc1cc2c(Oc3ccc(N(S)C(=O)NC(=O)Cc4cccc(F)c4)cc3F)ccnc2cc1OCCN1CCOCC1
• InChI: InChI=1S/C31H30F2N4O6S/c1-40-28-18-23-25(19-29(28)42-14-11-36-9-12-41-13-10-36)34-8-7-26(23)43-27-6-5-22(17-24(27)33)37(44)31(39)35-30(38)16-20-3-2-4-21(32)15-20/h2-8,15,17-19,44H,9-14,16H2,1H3,(H,35,38,39)
• InChIKey: JATYIFPNCAHNPF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 102.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.67
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(3-fluorophenyl)acetamide?

The IUPAC name of N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(3-fluorophenyl)acetamide (CID 87305822) is N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(3-fluorophenyl)acetamide.

What is the SMILES notation for N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(3-fluorophenyl)acetamide?

The canonical SMILES for N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(3-fluorophenyl)acetamide is COc1cc2c(Oc3ccc(N(S)C(=O)NC(=O)Cc4cccc(F)c4)cc3F)ccnc2cc1OCCN1CCOCC1.

What is the InChIKey of N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(3-fluorophenyl)acetamide?

The InChIKey is JATYIFPNCAHNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O6S/c1-40-28-18-23-25(19-29(28)42-14-11-36-9-12-41-13-10-36)34-8-7-26(23)43-27-6-5-22(17-24(27)33)37(44)31(39)35-30(38)16-20-3-2-4-21(32)15-20/h2-8,15,17-19,44H,9-14,16H2,1H3,(H,35,38,39).

What are the key properties of N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(3-fluorophenyl)acetamide?

N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(3-fluorophenyl)acetamide has a molecular weight of 624.67 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]-sulfanylcarbamoyl]-2-(3-fluorophenyl)acetamide is sourced from PubChem (CID 87305822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).