5-(4-fluorophenyl)-4-(methoxymethyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C23H19FN6O3 — CID 66496804

About 5-(4-fluorophenyl)-4-(methoxymethyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

5-(4-fluorophenyl)-4-(methoxymethyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66496804) has the molecular formula C23H19FN6O3 and a molecular weight of 446.44 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-(methoxymethyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-4-(methoxymethyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
• PubChem CID: 66496804
• Molecular Formula: C23H19FN6O3
• Molecular Weight: 446.44 g/mol
• Exact Mass: 446.15
• IUPAC Name: 5-(4-fluorophenyl)-4-(methoxymethyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
• SMILES: COCc1nn2c(nnc3c(=O)n(Cc4ccc(OC)cc4)cnc32)c1-c1ccc(F)cc1
• InChI: InChI=1S/C23H19FN6O3/c1-32-12-18-19(15-5-7-16(24)8-6-15)21-27-26-20-22(30(21)28-18)25-13-29(23(20)31)11-14-3-9-17(33-2)10-4-14/h3-10,13H,11-12H2,1-2H3
• InChIKey: YUZPGWAYRVVDED-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 96.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.44
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-(methoxymethyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

The IUPAC name of 5-(4-fluorophenyl)-4-(methoxymethyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66496804) is 5-(4-fluorophenyl)-4-(methoxymethyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

What is the SMILES notation for 5-(4-fluorophenyl)-4-(methoxymethyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

The canonical SMILES for 5-(4-fluorophenyl)-4-(methoxymethyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COCc1nn2c(nnc3c(=O)n(Cc4ccc(OC)cc4)cnc32)c1-c1ccc(F)cc1.

What is the InChIKey of 5-(4-fluorophenyl)-4-(methoxymethyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

The InChIKey is YUZPGWAYRVVDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O3/c1-32-12-18-19(15-5-7-16(24)8-6-15)21-27-26-20-22(30(21)28-18)25-13-29(23(20)31)11-14-3-9-17(33-2)10-4-14/h3-10,13H,11-12H2,1-2H3.

What are the key properties of 5-(4-fluorophenyl)-4-(methoxymethyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?

5-(4-fluorophenyl)-4-(methoxymethyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 446.44 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-4-(methoxymethyl)-11-[(4-methoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66496804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).