1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxopyrrolidine-3-carboxamide

C34H34ClFN4O6 — CID 24864513

About 1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxopyrrolidine-3-carboxamide

1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 24864513) has the molecular formula C34H34ClFN4O6 and a molecular weight of 649.12 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxopyrrolidine-3-carboxamide
• PubChem CID: 24864513
• Molecular Formula: C34H34ClFN4O6
• Molecular Weight: 649.12 g/mol
• Exact Mass: 648.22
• IUPAC Name: 1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxopyrrolidine-3-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4CCN(c5ccc(Cl)cc5)C4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C34H34ClFN4O6/c1-43-31-20-26-28(21-32(31)45-16-2-12-39-14-17-44-18-15-39)37-11-9-29(26)46-30-8-5-23(19-27(30)36)38-33(41)25-10-13-40(34(25)42)24-6-3-22(35)4-7-24/h3-9,11,19-21,25H,2,10,12-18H2,1H3,(H,38,41)
• InChIKey: HCRKLKXMWARSLU-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 102.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.12
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxopyrrolidine-3-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxopyrrolidine-3-carboxamide (CID 24864513) is 1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxopyrrolidine-3-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxopyrrolidine-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)C4CCN(c5ccc(Cl)cc5)C4=O)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxopyrrolidine-3-carboxamide?

The InChIKey is HCRKLKXMWARSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN4O6/c1-43-31-20-26-28(21-32(31)45-16-2-12-39-14-17-44-18-15-39)37-11-9-29(26)46-30-8-5-23(19-27(30)36)38-33(41)25-10-13-40(34(25)42)24-6-3-22(35)4-7-24/h3-9,11,19-21,25H,2,10,12-18H2,1H3,(H,38,41).

What are the key properties of 1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxopyrrolidine-3-carboxamide?

1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 649.12 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 24864513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).