2-(3-ethylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;bis(2-(4-methylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);bis(2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one);2-(3-phenoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C127H110FN19O8 — CID 158404802

About 2-(3-ethylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;bis(2-(4-methylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);bis(2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one);2-(3-phenoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-(3-ethylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;bis(2-(4-methylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);bis(2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one);2-(3-phenoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 158404802) has the molecular formula C127H110FN19O8 and a molecular weight of 2049.40 g/mol. Its IUPAC name is 2-(3-ethylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;bis(2-(4-methylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);bis(2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one);2-(3-phenoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

• Compound Name: 2-(3-ethylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;bis(2-(4-methylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);bis(2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one);2-(3-phenoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• PubChem CID: 158404802
• Molecular Formula: C127H110FN19O8
• Molecular Weight: 2049.40 g/mol
• Exact Mass: 2047.88
• IUPAC Name: 2-(3-ethylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;bis(2-(4-methylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);bis(2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one);2-(3-phenoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• SMILES: CCc1cccc(-c2nc3cccc4c3n2CCNC4=O)c1.Cc1ccc(-c2cc3cccc4c3n2CCNC4=O)cc1.Cc1ccc(-c2cc3cccc4c3n2CCNC4=O)cc1.Cc1ccc(-c2nc3cc(F)cc4c3n2CCNC4=O)cc1.Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(-c3cccc(Oc4ccccc4)c3)nc3cccc1c32
• InChI: InChI=1S/C22H17N3O2.C18H17N3O.2C18H16N2O.C17H14FN3O.2C17H15N3O/c26-22-18-10-5-11-19-20(18)25(13-12-23-22)21(24-19)15-6-4-9-17(14-15)27-16-7-2-1-3-8-16;1-2-12-5-3-6-13(11-12)17-20-15-8-4-7-14-16(15)21(17)10-9-19-18(14)22;2*1-12-5-7-13(8-6-12)16-11-14-3-2-4-15-17(14)20(16)10-9-19-18(15)21;1-10-2-4-11(5-3-10)16-20-14-9-12(18)8-13-15(14)21(16)7-6-19-17(13)22;2*1-11-5-7-12(8-6-11)16-19-14-4-2-3-13-15(14)20(16)10-9-18-17(13)21/h1-11,14H,12-13H2,(H,23,26);3-8,11H,2,9-10H2,1H3,(H,19,22);2*2-8,11H,9-10H2,1H3,(H,19,21);2-5,8-9H,6-7H2,1H3,(H,19,22);2*2-8H,9-10H2,1H3,(H,18,21)
• InChIKey: GYNWFINLDWGVJO-UHFFFAOYSA-N
• XLogP: 22.37
• TPSA: 311.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2049.40
LogP ≤ 5	22.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;bis(2-(4-methylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);bis(2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one);2-(3-phenoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The IUPAC name of 2-(3-ethylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;bis(2-(4-methylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);bis(2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one);2-(3-phenoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 158404802) is 2-(3-ethylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;bis(2-(4-methylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);bis(2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one);2-(3-phenoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

What is the SMILES notation for 2-(3-ethylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;bis(2-(4-methylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);bis(2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one);2-(3-phenoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The canonical SMILES for 2-(3-ethylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;bis(2-(4-methylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);bis(2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one);2-(3-phenoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CCc1cccc(-c2nc3cccc4c3n2CCNC4=O)c1.Cc1ccc(-c2cc3cccc4c3n2CCNC4=O)cc1.Cc1ccc(-c2cc3cccc4c3n2CCNC4=O)cc1.Cc1ccc(-c2nc3cc(F)cc4c3n2CCNC4=O)cc1.Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.O=C1NCCn2c(-c3cccc(Oc4ccccc4)c3)nc3cccc1c32.

What is the InChIKey of 2-(3-ethylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;bis(2-(4-methylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);bis(2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one);2-(3-phenoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The InChIKey is GYNWFINLDWGVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2.C18H17N3O.2C18H16N2O.C17H14FN3O.2C17H15N3O/c26-22-18-10-5-11-19-20(18)25(13-12-23-22)21(24-19)15-6-4-9-17(14-15)27-16-7-2-1-3-8-16;1-2-12-5-3-6-13(11-12)17-20-15-8-4-7-14-16(15)21(17)10-9-19-18(14)22;2*1-12-5-7-13(8-6-12)16-11-14-3-2-4-15-17(14)20(16)10-9-19-18(15)21;1-10-2-4-11(5-3-10)16-20-14-9-12(18)8-13-15(14)21(16)7-6-19-17(13)22;2*1-11-5-7-12(8-6-11)16-19-14-4-2-3-13-15(14)20(16)10-9-18-17(13)21/h1-11,14H,12-13H2,(H,23,26);3-8,11H,2,9-10H2,1H3,(H,19,22);2*2-8,11H,9-10H2,1H3,(H,19,21);2-5,8-9H,6-7H2,1H3,(H,19,22);2*2-8H,9-10H2,1H3,(H,18,21).

What are the key properties of 2-(3-ethylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;bis(2-(4-methylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);bis(2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one);2-(3-phenoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

2-(3-ethylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;bis(2-(4-methylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);bis(2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one);2-(3-phenoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 2049.40 g/mol, XLogP of 22.37, 10 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-ethylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;6-fluoro-2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;bis(2-(4-methylphenyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one);bis(2-(4-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one);2-(3-phenoxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 158404802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).