3-[(4-fluorophenyl)methyl]-1-[3-(oxan-4-yloxy)prop-1-ynyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one

C31H38FN3O5Si — CID 53236125

About 3-[(4-fluorophenyl)methyl]-1-[3-(oxan-4-yloxy)prop-1-ynyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one

3-[(4-fluorophenyl)methyl]-1-[3-(oxan-4-yloxy)prop-1-ynyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (PubChem CID 53236125) has the molecular formula C31H38FN3O5Si and a molecular weight of 579.75 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1-[3-(oxan-4-yloxy)prop-1-ynyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)methyl]-1-[3-(oxan-4-yloxy)prop-1-ynyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
• PubChem CID: 53236125
• Molecular Formula: C31H38FN3O5Si
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.26
• IUPAC Name: 3-[(4-fluorophenyl)methyl]-1-[3-(oxan-4-yloxy)prop-1-ynyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one
• SMILES: C[Si](C)(C)CCOCON1CCc2c(ncc3c2c(C#CCOC2CCOCC2)cn3Cc2ccc(F)cc2)C1=O
• InChI: InChI=1S/C31H38FN3O5Si/c1-41(2,3)18-17-38-22-40-35-13-10-27-29-24(5-4-14-39-26-11-15-37-16-12-26)21-34(20-23-6-8-25(32)9-7-23)28(29)19-33-30(27)31(35)36/h6-9,19,21,26H,10-18,20,22H2,1-3H3
• InChIKey: VIGGYSFCQZTGEO-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 75.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1-[3-(oxan-4-yloxy)prop-1-ynyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?

The IUPAC name of 3-[(4-fluorophenyl)methyl]-1-[3-(oxan-4-yloxy)prop-1-ynyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one (CID 53236125) is 3-[(4-fluorophenyl)methyl]-1-[3-(oxan-4-yloxy)prop-1-ynyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one.

What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1-[3-(oxan-4-yloxy)prop-1-ynyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?

The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1-[3-(oxan-4-yloxy)prop-1-ynyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is C[Si](C)(C)CCOCON1CCc2c(ncc3c2c(C#CCOC2CCOCC2)cn3Cc2ccc(F)cc2)C1=O.

What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1-[3-(oxan-4-yloxy)prop-1-ynyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?

The InChIKey is VIGGYSFCQZTGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O5Si/c1-41(2,3)18-17-38-22-40-35-13-10-27-29-24(5-4-14-39-26-11-15-37-16-12-26)21-34(20-23-6-8-25(32)9-7-23)28(29)19-33-30(27)31(35)36/h6-9,19,21,26H,10-18,20,22H2,1-3H3.

What are the key properties of 3-[(4-fluorophenyl)methyl]-1-[3-(oxan-4-yloxy)prop-1-ynyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one?

3-[(4-fluorophenyl)methyl]-1-[3-(oxan-4-yloxy)prop-1-ynyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one has a molecular weight of 579.75 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)methyl]-1-[3-(oxan-4-yloxy)prop-1-ynyl]-7-(2-trimethylsilylethoxymethoxy)-8,9-dihydropyrrolo[2,3-c][1,7]naphthyridin-6-one is sourced from PubChem (CID 53236125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).