3-(4,6-dimethylpyrimidin-2-yl)oxy-2-(4-fluoro-3-methylphenyl)-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione

C32H29FN4O4 — CID 69416205

About 3-(4,6-dimethylpyrimidin-2-yl)oxy-2-(4-fluoro-3-methylphenyl)-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione

3-(4,6-dimethylpyrimidin-2-yl)oxy-2-(4-fluoro-3-methylphenyl)-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione (PubChem CID 69416205) has the molecular formula C32H29FN4O4 and a molecular weight of 552.61 g/mol. Its IUPAC name is 3-(4,6-dimethylpyrimidin-2-yl)oxy-2-(4-fluoro-3-methylphenyl)-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione.

Molecular Properties

• Compound Name: 3-(4,6-dimethylpyrimidin-2-yl)oxy-2-(4-fluoro-3-methylphenyl)-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione
• PubChem CID: 69416205
• Molecular Formula: C32H29FN4O4
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.22
• IUPAC Name: 3-(4,6-dimethylpyrimidin-2-yl)oxy-2-(4-fluoro-3-methylphenyl)-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione
• SMILES: COc1ccc(CN2C(=O)CN3C(=O)C(Oc4nc(C)cc(C)n4)C3(c3ccc(F)c(C)c3)c3ccccc32)cc1
• InChI: InChI=1S/C32H29FN4O4/c1-19-15-23(11-14-26(19)33)32-25-7-5-6-8-27(25)36(17-22-9-12-24(40-4)13-10-22)28(38)18-37(32)30(39)29(32)41-31-34-20(2)16-21(3)35-31/h5-16,29H,17-18H2,1-4H3
• InChIKey: USYDDMVMTYCGHR-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 84.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)oxy-2-(4-fluoro-3-methylphenyl)-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?

The IUPAC name of 3-(4,6-dimethylpyrimidin-2-yl)oxy-2-(4-fluoro-3-methylphenyl)-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione (CID 69416205) is 3-(4,6-dimethylpyrimidin-2-yl)oxy-2-(4-fluoro-3-methylphenyl)-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione.

What is the SMILES notation for 3-(4,6-dimethylpyrimidin-2-yl)oxy-2-(4-fluoro-3-methylphenyl)-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?

The canonical SMILES for 3-(4,6-dimethylpyrimidin-2-yl)oxy-2-(4-fluoro-3-methylphenyl)-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione is COc1ccc(CN2C(=O)CN3C(=O)C(Oc4nc(C)cc(C)n4)C3(c3ccc(F)c(C)c3)c3ccccc32)cc1.

What is the InChIKey of 3-(4,6-dimethylpyrimidin-2-yl)oxy-2-(4-fluoro-3-methylphenyl)-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?

The InChIKey is USYDDMVMTYCGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O4/c1-19-15-23(11-14-26(19)33)32-25-7-5-6-8-27(25)36(17-22-9-12-24(40-4)13-10-22)28(38)18-37(32)30(39)29(32)41-31-34-20(2)16-21(3)35-31/h5-16,29H,17-18H2,1-4H3.

What are the key properties of 3-(4,6-dimethylpyrimidin-2-yl)oxy-2-(4-fluoro-3-methylphenyl)-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione?

3-(4,6-dimethylpyrimidin-2-yl)oxy-2-(4-fluoro-3-methylphenyl)-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione has a molecular weight of 552.61 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,6-dimethylpyrimidin-2-yl)oxy-2-(4-fluoro-3-methylphenyl)-8-[(4-methoxyphenyl)methyl]-5,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-triene-4,7-dione is sourced from PubChem (CID 69416205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).