2-[2-(4-acetylphenyl)ethyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione

C99H96N14O11 — CID 158099539

About 2-[2-(4-acetylphenyl)ethyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione

2-[2-(4-acetylphenyl)ethyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione (PubChem CID 158099539) has the molecular formula C99H96N14O11 and a molecular weight of 1657.94 g/mol. Its IUPAC name is 2-[2-(4-acetylphenyl)ethyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione.

Molecular Properties

• Compound Name: 2-[2-(4-acetylphenyl)ethyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione
• PubChem CID: 158099539
• Molecular Formula: C99H96N14O11
• Molecular Weight: 1657.94 g/mol
• Exact Mass: 1656.74
• IUPAC Name: 2-[2-(4-acetylphenyl)ethyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione
• SMILES: C=C1CNC(=O)c2cccc3[nH]cc1c23.C=C1CNC(=O)c2cccc3c2c1cn3C.CC(=O)c1ccc(CCC2=Nc3cccc4c3C2CCNC4=O)cc1.CN(CC(=O)OC(C)(C)C)Cc1nc2cccc3c2n1CCNC3=O.Cc1cc(-c2nc3cccc4c3n2CCCC4=O)oc1C.Cn1c(-c2ccccc2)c2c3c(cccc31)C(=O)NCC2=O
• InChI: InChI=1S/C21H20N2O2.C18H24N4O3.C18H14N2O2.C17H16N2O2.C13H12N2O.C12H10N2O/c1-13(24)15-8-5-14(6-9-15)7-10-18-16-11-12-22-21(25)17-3-2-4-19(23-18)20(16)17;1-18(2,3)25-15(23)11-21(4)10-14-20-13-7-5-6-12-16(13)22(14)9-8-19-17(12)24;1-20-13-9-5-8-12-15(13)16(14(21)10-19-18(12)22)17(20)11-6-3-2-4-7-11;1-10-9-15(21-11(10)2)17-18-13-6-3-5-12-14(20)7-4-8-19(17)16(12)13;1-8-6-14-13(16)9-4-3-5-11-12(9)10(8)7-15(11)2;1-7-5-14-12(15)8-3-2-4-10-11(8)9(7)6-13-10/h2-6,8-9,16H,7,10-12H2,1H3,(H,22,25);5-7H,8-11H2,1-4H3,(H,19,24);2-9H,10H2,1H3,(H,19,22);3,5-6,9H,4,7-8H2,1-2H3;3-5,7H,1,6H2,2H3,(H,14,16);2-4,6,13H,1,5H2,(H,14,15)
• InChIKey: FPBXTFVHJUMAKO-UHFFFAOYSA-N
• XLogP: 15.90
• TPSA: 313.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1657.94
LogP ≤ 5	15.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylphenyl)ethyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione?

The IUPAC name of 2-[2-(4-acetylphenyl)ethyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione (CID 158099539) is 2-[2-(4-acetylphenyl)ethyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione.

What is the SMILES notation for 2-[2-(4-acetylphenyl)ethyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione?

The canonical SMILES for 2-[2-(4-acetylphenyl)ethyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione is C=C1CNC(=O)c2cccc3[nH]cc1c23.C=C1CNC(=O)c2cccc3c2c1cn3C.CC(=O)c1ccc(CCC2=Nc3cccc4c3C2CCNC4=O)cc1.CN(CC(=O)OC(C)(C)C)Cc1nc2cccc3c2n1CCNC3=O.Cc1cc(-c2nc3cccc4c3n2CCCC4=O)oc1C.Cn1c(-c2ccccc2)c2c3c(cccc31)C(=O)NCC2=O.

What is the InChIKey of 2-[2-(4-acetylphenyl)ethyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione?

The InChIKey is FPBXTFVHJUMAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2.C18H24N4O3.C18H14N2O2.C17H16N2O2.C13H12N2O.C12H10N2O/c1-13(24)15-8-5-14(6-9-15)7-10-18-16-11-12-22-21(25)17-3-2-4-19(23-18)20(16)17;1-18(2,3)25-15(23)11-21(4)10-14-20-13-7-5-6-12-16(13)22(14)9-8-19-17(12)24;1-20-13-9-5-8-12-15(13)16(14(21)10-19-18(12)22)17(20)11-6-3-2-4-7-11;1-10-9-15(21-11(10)2)17-18-13-6-3-5-12-14(20)7-4-8-19(17)16(12)13;1-8-6-14-13(16)9-4-3-5-11-12(9)10(8)7-15(11)2;1-7-5-14-12(15)8-3-2-4-10-11(8)9(7)6-13-10/h2-6,8-9,16H,7,10-12H2,1H3,(H,22,25);5-7H,8-11H2,1-4H3,(H,19,24);2-9H,10H2,1H3,(H,19,22);3,5-6,9H,4,7-8H2,1-2H3;3-5,7H,1,6H2,2H3,(H,14,16);2-4,6,13H,1,5H2,(H,14,15).

What are the key properties of 2-[2-(4-acetylphenyl)ethyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione?

2-[2-(4-acetylphenyl)ethyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione has a molecular weight of 1657.94 g/mol, XLogP of 15.90, 10 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-acetylphenyl)ethyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;tert-butyl 2-[methyl-[(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)methyl]amino]acetate;2-(4,5-dimethylfuran-2-yl)-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-12-methylidene-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;3-methyl-2-phenyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-9,12-dione is sourced from PubChem (CID 158099539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).