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]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(methoxymethyl)-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

C127H137FN22O14 — CID 158177842

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]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(methoxymethyl)-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]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(methoxymethyl)-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 158177842) has the molecular formula C127H137FN22O14 and a molecular weight of 2214.63 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]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(methoxymethyl)-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]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(methoxymethyl)-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: 158177842
• Molecular Formula: C127H137FN22O14
• Molecular Weight: 2214.63 g/mol
• Exact Mass: 2213.07
• 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]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(methoxymethyl)-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.C.C.C.CCOC(=O)[C@@H]1CC1c1nc2cccc3c2n1CCCC3=O.CN(C)CCCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.COCc1nc2cccc3c2n1CCNC3=O.COc1ccc(CC(C)c2nc3cccc4c3n2CCNC4=O)cc1.Cc1cc(-c2nc3cccc4c3n2CCNC4=O)cc(O)c1O.O=C1NCCn2c(-c3ccc4ccccc4n3)nc3cccc1c32.O=C1NCCn2c(-c3ccccc3F)nc3cccc1c32
• InChI: InChI=1S/C21H24N4O2.C20H21N3O2.C19H14N4O.C17H15N3O3.C17H18N2O3.C16H12FN3O.C12H13N3O2.5CH4/c1-24(2)12-4-14-27-16-9-7-15(8-10-16)20-23-18-6-3-5-17-19(18)25(20)13-11-22-21(17)26;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;1-9-7-10(8-13(21)15(9)22)16-19-12-4-2-3-11-14(12)20(16)6-5-18-17(11)23;1-2-22-17(21)12-9-11(12)16-18-13-6-3-5-10-14(20)7-4-8-19(16)15(10)13;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;1-17-7-10-14-9-4-2-3-8-11(9)15(10)6-5-13-12(8)16;;;;;/h3,5-10H,4,11-14H2,1-2H3,(H,22,26);3-9,13H,10-12H2,1-2H3,(H,21,24);1-9H,10-11H2,(H,20,24);2-4,7-8,21-22H,5-6H2,1H3,(H,18,23);3,5-6,11-12H,2,4,7-9H2,1H3;1-7H,8-9H2,(H,18,21);2-4H,5-7H2,1H3,(H,13,16);5*1H4/t;;;;11?,12-;;;;;;;/m....1......./s1
• InChIKey: FYFGFKNTFCMZQH-NAABKDOUSA-N
• XLogP: 20.44
• TPSA: 426.99 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2214.63
LogP ≤ 5	20.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', '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]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(methoxymethyl)-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]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(methoxymethyl)-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 158177842) 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]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(methoxymethyl)-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]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(methoxymethyl)-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]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(methoxymethyl)-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.C.C.C.CCOC(=O)[C@@H]1CC1c1nc2cccc3c2n1CCCC3=O.CN(C)CCCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.COCc1nc2cccc3c2n1CCNC3=O.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]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(methoxymethyl)-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 FYFGFKNTFCMZQH-NAABKDOUSA-N. The full InChI is InChI=1S/C21H24N4O2.C20H21N3O2.C19H14N4O.C17H15N3O3.C17H18N2O3.C16H12FN3O.C12H13N3O2.5CH4/c1-24(2)12-4-14-27-16-9-7-15(8-10-16)20-23-18-6-3-5-17-19(18)25(20)13-11-22-21(17)26;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;1-9-7-10(8-13(21)15(9)22)16-19-12-4-2-3-11-14(12)20(16)6-5-18-17(11)23;1-2-22-17(21)12-9-11(12)16-18-13-6-3-5-10-14(20)7-4-8-19(16)15(10)13;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;1-17-7-10-14-9-4-2-3-8-11(9)15(10)6-5-13-12(8)16;;;;;/h3,5-10H,4,11-14H2,1-2H3,(H,22,26);3-9,13H,10-12H2,1-2H3,(H,21,24);1-9H,10-11H2,(H,20,24);2-4,7-8,21-22H,5-6H2,1H3,(H,18,23);3,5-6,11-12H,2,4,7-9H2,1H3;1-7H,8-9H2,(H,18,21);2-4H,5-7H2,1H3,(H,13,16);5*1H4/t;;;;11?,12-;;;;;;;/m....1......./s1.

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]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(methoxymethyl)-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]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(methoxymethyl)-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 2214.63 g/mol, XLogP of 20.44, 18 rotatable bonds, 8 hydrogen bond donors, and 30 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]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-(2-fluorophenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(methoxymethyl)-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 158177842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).