2-(3,5-difluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,4-dihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylpropyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C88H74F2N16O8 — CID 159889521

About 2-(3,5-difluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,4-dihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylpropyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-(3,5-difluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,4-dihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylpropyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 159889521) has the molecular formula C88H74F2N16O8 and a molecular weight of 1521.66 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,4-dihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylpropyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

• Compound Name: 2-(3,5-difluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,4-dihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylpropyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• PubChem CID: 159889521
• Molecular Formula: C88H74F2N16O8
• Molecular Weight: 1521.66 g/mol
• Exact Mass: 1520.58
• IUPAC Name: 2-(3,5-difluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,4-dihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylpropyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• SMILES: C=C(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.CC(Cc1nc2cccc3c2n1CCNC3=O)c1ccccc1.Cn1cc(-c2nc3cccc4c3n2CCNC4=O)c2ccccc21.O=C1NCCn2c(-c3cc(F)cc(F)c3)nc3cccc1c32.O=C1NCCn2c(-c3ccc(O)cc3O)nc3cccc1c32
• InChI: InChI=1S/C19H16N4O.C19H19N3O.C18H15N3O2.C16H11F2N3O.C16H13N3O3/c1-22-11-14(12-5-2-3-8-16(12)22)18-21-15-7-4-6-13-17(15)23(18)10-9-20-19(13)24;1-13(14-6-3-2-4-7-14)12-17-21-16-9-5-8-15-18(16)22(17)11-10-20-19(15)23;1-11(22)12-5-7-13(8-6-12)17-20-15-4-2-3-14-16(15)21(17)10-9-19-18(14)23;17-10-6-9(7-11(18)8-10)15-20-13-3-1-2-12-14(13)21(15)5-4-19-16(12)22;20-9-4-5-10(13(21)8-9)15-18-12-3-1-2-11-14(12)19(15)7-6-17-16(11)22/h2-8,11H,9-10H2,1H3,(H,20,24);2-9,13H,10-12H2,1H3,(H,20,23);2-8,22H,1,9-10H2,(H,19,23);1-3,6-8H,4-5H2,(H,19,22);1-5,8,20-21H,6-7H2,(H,17,22)
• InChIKey: NUOJNKNNPFJXNJ-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 300.22 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1521.66
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,4-dihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylpropyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The IUPAC name of 2-(3,5-difluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,4-dihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylpropyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 159889521) is 2-(3,5-difluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,4-dihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylpropyl)-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-(3,5-difluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,4-dihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylpropyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The canonical SMILES for 2-(3,5-difluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,4-dihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylpropyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is C=C(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.CC(Cc1nc2cccc3c2n1CCNC3=O)c1ccccc1.Cn1cc(-c2nc3cccc4c3n2CCNC4=O)c2ccccc21.O=C1NCCn2c(-c3cc(F)cc(F)c3)nc3cccc1c32.O=C1NCCn2c(-c3ccc(O)cc3O)nc3cccc1c32.

What is the InChIKey of 2-(3,5-difluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,4-dihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylpropyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The InChIKey is NUOJNKNNPFJXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O.C19H19N3O.C18H15N3O2.C16H11F2N3O.C16H13N3O3/c1-22-11-14(12-5-2-3-8-16(12)22)18-21-15-7-4-6-13-17(15)23(18)10-9-20-19(13)24;1-13(14-6-3-2-4-7-14)12-17-21-16-9-5-8-15-18(16)22(17)11-10-20-19(15)23;1-11(22)12-5-7-13(8-6-12)17-20-15-4-2-3-14-16(15)21(17)10-9-19-18(14)23;17-10-6-9(7-11(18)8-10)15-20-13-3-1-2-12-14(13)21(15)5-4-19-16(12)22;20-9-4-5-10(13(21)8-9)15-18-12-3-1-2-11-14(12)19(15)7-6-17-16(11)22/h2-8,11H,9-10H2,1H3,(H,20,24);2-9,13H,10-12H2,1H3,(H,20,23);2-8,22H,1,9-10H2,(H,19,23);1-3,6-8H,4-5H2,(H,19,22);1-5,8,20-21H,6-7H2,(H,17,22).

What are the key properties of 2-(3,5-difluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,4-dihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylpropyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

2-(3,5-difluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,4-dihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylpropyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 1521.66 g/mol, XLogP of 13.62, 8 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-difluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,4-dihydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-(1-hydroxyethenyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(1-methylindol-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-phenylpropyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 159889521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).