2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one

C35H35FN4O4 — CID 11857948

About 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one

2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one (PubChem CID 11857948) has the molecular formula C35H35FN4O4 and a molecular weight of 594.69 g/mol. Its IUPAC name is 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one.

Molecular Properties

• Compound Name: 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one
• PubChem CID: 11857948
• Molecular Formula: C35H35FN4O4
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.26
• IUPAC Name: 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one
• SMILES: COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C35H35FN4O4/c1-39-34(19-24-9-4-3-5-10-24)38-23-27(35(39)41)25-11-12-31(28(36)20-25)44-30-13-14-37-29-22-33(32(42-2)21-26(29)30)43-18-8-17-40-15-6-7-16-40/h3-5,9-14,20-23H,6-8,15-19H2,1-2H3
• InChIKey: KJIYUIPYOIACDW-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 78.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?

The IUPAC name of 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one (CID 11857948) is 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one.

What is the SMILES notation for 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?

The canonical SMILES for 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one is COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCCC1.

What is the InChIKey of 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?

The InChIKey is KJIYUIPYOIACDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN4O4/c1-39-34(19-24-9-4-3-5-10-24)38-23-27(35(39)41)25-11-12-31(28(36)20-25)44-30-13-14-37-29-22-33(32(42-2)21-26(29)30)43-18-8-17-40-15-6-7-16-40/h3-5,9-14,20-23H,6-8,15-19H2,1-2H3.

What are the key properties of 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one?

2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one has a molecular weight of 594.69 g/mol, XLogP of 6.39, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-5-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 11857948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).