3-[4-[(dimethylamino)methyl]phenyl]-4-(4-fluorophenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(dimethylamino)methyl]phenyl]-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(1-ethylimidazol-2-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(furan-3-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one

C₁₄₃H₁₃₃FN₂₂O₈ — CID 159830387

About 3-[4-[(dimethylamino)methyl]phenyl]-4-(4-fluorophenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(dimethylamino)methyl]phenyl]-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(1-ethylimidazol-2-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(furan-3-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one

3-[4-[(dimethylamino)methyl]phenyl]-4-(4-fluorophenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(dimethylamino)methyl]phenyl]-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(1-ethylimidazol-2-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(furan-3-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (PubChem CID 159830387) has the molecular formula C₁₄₃H₁₃₃FN₂₂O₈ and a molecular weight of 2306.78 g/mol. Its IUPAC name is 3-[4-[(dimethylamino)methyl]phenyl]-4-(4-fluorophenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(dimethylamino)methyl]phenyl]-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(1-ethylimidazol-2-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(furan-3-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one.

Molecular Properties

• Compound Name: 3-[4-[(dimethylamino)methyl]phenyl]-4-(4-fluorophenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(dimethylamino)methyl]phenyl]-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(1-ethylimidazol-2-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(furan-3-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
• PubChem CID: 159830387
• Molecular Formula: C₁₄₃H₁₃₃FN₂₂O₈
• Molecular Weight: 2306.78 g/mol
• Exact Mass: 2305.07
• IUPAC Name: 3-[4-[(dimethylamino)methyl]phenyl]-4-(4-fluorophenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(dimethylamino)methyl]phenyl]-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(1-ethylimidazol-2-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(furan-3-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one
• SMILES: CCn1ccnc1C1C2=NCC(=O)c3cccc(c32)NC1c1ccccc1.CN(C)Cc1ccc(C2Nc3cccc4c3C(=NCC4=O)C2c2ccc(F)cc2)cc1.CN(C)Cc1ccc(C2Nc3cccc4c3C(=NCC4=O)C2c2nccn2C)cc1.CN1CCN(Cc2ccc(C3Nc4cccc5c4C(=NCC5=O)C3c3ccccc3)cc2)CC1.Cc1ccc(C2Nc3cccc4c3C(=NCC4=O)C2c2nnc(C)o2)cc1.O=C1CN=C2c3c(cccc31)NC(c1ccccc1)C2c1ccoc1
• InChI: InChI=1S/C29H30N4O.C26H24FN3O.C24H25N5O.C22H20N4O.C21H18N4O2.C21H16N2O2/c1-32-14-16-33(17-15-32)19-20-10-12-22(13-11-20)28-26(21-6-3-2-4-7-21)29-27-23(25(34)18-30-29)8-5-9-24(27)31-28;1-30(2)15-16-6-8-18(9-7-16)25-23(17-10-12-19(27)13-11-17)26-24-20(22(31)14-28-26)4-3-5-21(24)29-25;1-28(2)14-15-7-9-16(10-8-15)22-21(24-25-11-12-29(24)3)23-20-17(19(30)13-26-23)5-4-6-18(20)27-22;1-2-26-12-11-23-22(26)19-20(14-7-4-3-5-8-14)25-16-10-6-9-15-17(27)13-24-21(19)18(15)16;1-11-6-8-13(9-7-11)19-18(21-25-24-12(2)27-21)20-17-14(16(26)10-22-20)4-3-5-15(17)23-19;24-17-11-22-21-18(14-9-10-25-12-14)20(13-5-2-1-3-6-13)23-16-8-4-7-15(17)19(16)21/h2-13,26,28,31H,14-19H2,1H3;3-13,23,25,29H,14-15H2,1-2H3;4-12,21-22,27H,13-14H2,1-3H3;3-12,19-20,25H,2,13H2,1H3;3-9,18-19,23H,10H2,1-2H3;1-10,12,18,20,23H,11H2
• InChIKey: NNJRGDCIFOOSTR-UHFFFAOYSA-N
• XLogP: 24.29
• TPSA: 349.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2306.78
LogP ≤ 5	24.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(dimethylamino)methyl]phenyl]-4-(4-fluorophenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(dimethylamino)methyl]phenyl]-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(1-ethylimidazol-2-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(furan-3-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?

The IUPAC name of 3-[4-[(dimethylamino)methyl]phenyl]-4-(4-fluorophenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(dimethylamino)methyl]phenyl]-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(1-ethylimidazol-2-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(furan-3-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one (CID 159830387) is 3-[4-[(dimethylamino)methyl]phenyl]-4-(4-fluorophenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(dimethylamino)methyl]phenyl]-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(1-ethylimidazol-2-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(furan-3-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one.

What is the SMILES notation for 3-[4-[(dimethylamino)methyl]phenyl]-4-(4-fluorophenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(dimethylamino)methyl]phenyl]-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(1-ethylimidazol-2-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(furan-3-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?

The canonical SMILES for 3-[4-[(dimethylamino)methyl]phenyl]-4-(4-fluorophenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(dimethylamino)methyl]phenyl]-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(1-ethylimidazol-2-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(furan-3-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one is CCn1ccnc1C1C2=NCC(=O)c3cccc(c32)NC1c1ccccc1.CN(C)Cc1ccc(C2Nc3cccc4c3C(=NCC4=O)C2c2ccc(F)cc2)cc1.CN(C)Cc1ccc(C2Nc3cccc4c3C(=NCC4=O)C2c2nccn2C)cc1.CN1CCN(Cc2ccc(C3Nc4cccc5c4C(=NCC5=O)C3c3ccccc3)cc2)CC1.Cc1ccc(C2Nc3cccc4c3C(=NCC4=O)C2c2nnc(C)o2)cc1.O=C1CN=C2c3c(cccc31)NC(c1ccccc1)C2c1ccoc1.

What is the InChIKey of 3-[4-[(dimethylamino)methyl]phenyl]-4-(4-fluorophenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(dimethylamino)methyl]phenyl]-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(1-ethylimidazol-2-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(furan-3-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?

The InChIKey is NNJRGDCIFOOSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O.C26H24FN3O.C24H25N5O.C22H20N4O.C21H18N4O2.C21H16N2O2/c1-32-14-16-33(17-15-32)19-20-10-12-22(13-11-20)28-26(21-6-3-2-4-7-21)29-27-23(25(34)18-30-29)8-5-9-24(27)31-28;1-30(2)15-16-6-8-18(9-7-16)25-23(17-10-12-19(27)13-11-17)26-24-20(22(31)14-28-26)4-3-5-21(24)29-25;1-28(2)14-15-7-9-16(10-8-15)22-21(24-25-11-12-29(24)3)23-20-17(19(30)13-26-23)5-4-6-18(20)27-22;1-2-26-12-11-23-22(26)19-20(14-7-4-3-5-8-14)25-16-10-6-9-15-17(27)13-24-21(19)18(15)16;1-11-6-8-13(9-7-11)19-18(21-25-24-12(2)27-21)20-17-14(16(26)10-22-20)4-3-5-15(17)23-19;24-17-11-22-21-18(14-9-10-25-12-14)20(13-5-2-1-3-6-13)23-16-8-4-7-15(17)19(16)21/h2-13,26,28,31H,14-19H2,1H3;3-13,23,25,29H,14-15H2,1-2H3;4-12,21-22,27H,13-14H2,1-3H3;3-12,19-20,25H,2,13H2,1H3;3-9,18-19,23H,10H2,1-2H3;1-10,12,18,20,23H,11H2.

What are the key properties of 3-[4-[(dimethylamino)methyl]phenyl]-4-(4-fluorophenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(dimethylamino)methyl]phenyl]-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(1-ethylimidazol-2-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(furan-3-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one?

3-[4-[(dimethylamino)methyl]phenyl]-4-(4-fluorophenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(dimethylamino)methyl]phenyl]-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(1-ethylimidazol-2-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(furan-3-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one has a molecular weight of 2306.78 g/mol, XLogP of 24.29, 19 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(dimethylamino)methyl]phenyl]-4-(4-fluorophenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(dimethylamino)methyl]phenyl]-4-(1-methylimidazol-2-yl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(1-ethylimidazol-2-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(furan-3-yl)-3-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;4-(5-methyl-1,3,4-oxadiazol-2-yl)-3-(4-methylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-phenyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one is sourced from PubChem (CID 159830387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159830387 — identifiers, structure, computed properties (public domain)

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