4-methyl-11-(4-methylphenyl)-8-phenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C24H16F3N3O2 — CID 102397282

About 4-methyl-11-(4-methylphenyl)-8-phenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

4-methyl-11-(4-methylphenyl)-8-phenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 102397282) has the molecular formula C24H16F3N3O2 and a molecular weight of 435.41 g/mol. Its IUPAC name is 4-methyl-11-(4-methylphenyl)-8-phenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

• Compound Name: 4-methyl-11-(4-methylphenyl)-8-phenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
• PubChem CID: 102397282
• Molecular Formula: C24H16F3N3O2
• Molecular Weight: 435.41 g/mol
• Exact Mass: 435.12
• IUPAC Name: 4-methyl-11-(4-methylphenyl)-8-phenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)c3c4nc(C)oc(=O)c4n(-c4ccccc4)c3n2)cc1
• InChI: InChI=1S/C24H16F3N3O2/c1-13-8-10-15(11-9-13)18-12-17(24(25,26)27)19-20-21(23(31)32-14(2)28-20)30(22(19)29-18)16-6-4-3-5-7-16/h3-12H,1-2H3
• InChIKey: VTSHXCFBKDFGPL-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 60.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.41
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-11-(4-methylphenyl)-8-phenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

The IUPAC name of 4-methyl-11-(4-methylphenyl)-8-phenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 102397282) is 4-methyl-11-(4-methylphenyl)-8-phenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

What is the SMILES notation for 4-methyl-11-(4-methylphenyl)-8-phenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

The canonical SMILES for 4-methyl-11-(4-methylphenyl)-8-phenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1ccc(-c2cc(C(F)(F)F)c3c4nc(C)oc(=O)c4n(-c4ccccc4)c3n2)cc1.

What is the InChIKey of 4-methyl-11-(4-methylphenyl)-8-phenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

The InChIKey is VTSHXCFBKDFGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O2/c1-13-8-10-15(11-9-13)18-12-17(24(25,26)27)19-20-21(23(31)32-14(2)28-20)30(22(19)29-18)16-6-4-3-5-7-16/h3-12H,1-2H3.

What are the key properties of 4-methyl-11-(4-methylphenyl)-8-phenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?

4-methyl-11-(4-methylphenyl)-8-phenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 435.41 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-11-(4-methylphenyl)-8-phenyl-13-(trifluoromethyl)-5-oxa-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 102397282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).