(3S)-3-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-3-methylpyrrolidin-2-one

C36H37F2N3O6 — CID 58170154

About (3S)-3-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-3-methylpyrrolidin-2-one

(3S)-3-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-3-methylpyrrolidin-2-one (PubChem CID 58170154) has the molecular formula C36H37F2N3O6 and a molecular weight of 645.70 g/mol. Its IUPAC name is (3S)-3-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-3-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-3-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-3-methylpyrrolidin-2-one
• PubChem CID: 58170154
• Molecular Formula: C36H37F2N3O6
• Molecular Weight: 645.70 g/mol
• Exact Mass: 645.27
• IUPAC Name: (3S)-3-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-3-methylpyrrolidin-2-one
• SMILES: COc1cc2c(Oc3ccc(CC(=O)[C@]4(C)CCN(c5ccc(F)cc5)C4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C36H37F2N3O6/c1-36(11-14-41(35(36)43)26-7-5-25(37)6-8-26)34(42)21-24-4-9-31(28(38)20-24)47-30-10-12-39-29-23-33(32(44-2)22-27(29)30)46-17-3-13-40-15-18-45-19-16-40/h4-10,12,20,22-23H,3,11,13-19,21H2,1-2H3/t36-/m0/s1
• InChIKey: QXRVZGAAOXFVKP-BHVANESWSA-N
• XLogP: 5.97
• TPSA: 90.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.70
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	0
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 (3S)-3-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-3-methylpyrrolidin-2-one?

The IUPAC name of (3S)-3-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-3-methylpyrrolidin-2-one (CID 58170154) is (3S)-3-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-3-methylpyrrolidin-2-one.

What is the SMILES notation for (3S)-3-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-3-methylpyrrolidin-2-one?

The canonical SMILES for (3S)-3-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-3-methylpyrrolidin-2-one is COc1cc2c(Oc3ccc(CC(=O)[C@]4(C)CCN(c5ccc(F)cc5)C4=O)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of (3S)-3-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-3-methylpyrrolidin-2-one?

The InChIKey is QXRVZGAAOXFVKP-BHVANESWSA-N. The full InChI is InChI=1S/C36H37F2N3O6/c1-36(11-14-41(35(36)43)26-7-5-25(37)6-8-26)34(42)21-24-4-9-31(28(38)20-24)47-30-10-12-39-29-23-33(32(44-2)22-27(29)30)46-17-3-13-40-15-18-45-19-16-40/h4-10,12,20,22-23H,3,11,13-19,21H2,1-2H3/t36-/m0/s1.

What are the key properties of (3S)-3-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-3-methylpyrrolidin-2-one?

(3S)-3-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-3-methylpyrrolidin-2-one has a molecular weight of 645.70 g/mol, XLogP of 5.97, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[2-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]acetyl]-1-(4-fluorophenyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 58170154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).