2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-fluorophenyl)-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-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C112H102FN19O11 — CID 136648258

About 2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-fluorophenyl)-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-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-fluorophenyl)-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-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 136648258) has the molecular formula C112H102FN19O11 and a molecular weight of 1909.17 g/mol. Its IUPAC name is 2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-fluorophenyl)-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-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-fluorophenyl)-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-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• PubChem CID: 136648258
• Molecular Formula: C112H102FN19O11
• Molecular Weight: 1909.17 g/mol
• Exact Mass: 1907.80
• IUPAC Name: 2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-fluorophenyl)-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-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-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.CN(C)CCCOc1ccc(-c2nc3cccc4c3n2CCCC4=O)cc1.COc1ccc(CC(C)c2nc3cccc4c3n2CCNC4=O)cc1.Cc1cc(-c2nc3cccc4c3n2CCNC4=O)cc(O)c1O.O=C1NCCn2c(-c3ccc4ccccc4n3)nc3cccc1c32.O=C1NCCn2c(-c3ccccc3F)nc3cccc1c32
• InChI: InChI=1S/C22H25N3O2.C20H21N3O2.C19H14N4O.C18H15N3O2.C17H15N3O3.C16H12FN3O/c1-24(2)13-5-15-27-17-11-9-16(10-12-17)22-23-19-7-3-6-18-20(26)8-4-14-25(22)21(18)19;1-13(12-14-6-8-15(25-2)9-7-14)19-22-17-5-3-4-16-18(17)23(19)11-10-21-20(16)24;24-19-13-5-3-7-15-17(13)23(11-10-20-19)18(22-15)16-9-8-12-4-1-2-6-14(12)21-16;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;1-9-7-10(8-13(21)15(9)22)16-19-12-4-2-3-11-14(12)20(16)6-5-18-17(11)23;17-12-6-2-1-4-10(12)15-19-13-7-3-5-11-14(13)20(15)9-8-18-16(11)21/h3,6-7,9-12H,4-5,8,13-15H2,1-2H3;3-9,13H,10-12H2,1-2H3,(H,21,24);1-9H,10-11H2,(H,20,24);2-8,22H,1,9-10H2,(H,19,23);2-4,7-8,21-22H,5-6H2,1H3,(H,18,23);1-7H,8-9H2,(H,18,21)
• InChIKey: DKLDLSHVBQDQCS-UHFFFAOYSA-N
• XLogP: 17.87
• TPSA: 364.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1909.17
LogP ≤ 5	17.87
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-fluorophenyl)-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-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The IUPAC name of 2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-fluorophenyl)-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-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 136648258) is 2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-fluorophenyl)-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-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-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-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-fluorophenyl)-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-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The canonical SMILES for 2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-fluorophenyl)-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-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-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.CN(C)CCCOc1ccc(-c2nc3cccc4c3n2CCCC4=O)cc1.COc1ccc(CC(C)c2nc3cccc4c3n2CCNC4=O)cc1.Cc1cc(-c2nc3cccc4c3n2CCNC4=O)cc(O)c1O.O=C1NCCn2c(-c3ccc4ccccc4n3)nc3cccc1c32.O=C1NCCn2c(-c3ccccc3F)nc3cccc1c32.

What is the InChIKey of 2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-fluorophenyl)-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-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The InChIKey is DKLDLSHVBQDQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.C20H21N3O2.C19H14N4O.C18H15N3O2.C17H15N3O3.C16H12FN3O/c1-24(2)13-5-15-27-17-11-9-16(10-12-17)22-23-19-7-3-6-18-20(26)8-4-14-25(22)21(18)19;1-13(12-14-6-8-15(25-2)9-7-14)19-22-17-5-3-4-16-18(17)23(19)11-10-21-20(16)24;24-19-13-5-3-7-15-17(13)23(11-10-20-19)18(22-15)16-9-8-12-4-1-2-6-14(12)21-16;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;1-9-7-10(8-13(21)15(9)22)16-19-12-4-2-3-11-14(12)20(16)6-5-18-17(11)23;17-12-6-2-1-4-10(12)15-19-13-7-3-5-11-14(13)20(15)9-8-18-16(11)21/h3,6-7,9-12H,4-5,8,13-15H2,1-2H3;3-9,13H,10-12H2,1-2H3,(H,21,24);1-9H,10-11H2,(H,20,24);2-8,22H,1,9-10H2,(H,19,23);2-4,7-8,21-22H,5-6H2,1H3,(H,18,23);1-7H,8-9H2,(H,18,21).

What are the key properties of 2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-fluorophenyl)-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-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-fluorophenyl)-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-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 1909.17 g/mol, XLogP of 17.87, 15 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2-fluorophenyl)-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-(4-methoxyphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 136648258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).