11-[4-[(dimethylamino)methyl]phenyl]-12-(3-methylimidazol-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;5-(4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)-1,3-thiazole;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene

C139H127FN20O3S — CID 159848673

About 11-[4-[(dimethylamino)methyl]phenyl]-12-(3-methylimidazol-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;5-(4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)-1,3-thiazole;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene

11-[4-[(dimethylamino)methyl]phenyl]-12-(3-methylimidazol-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;5-(4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)-1,3-thiazole;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene (PubChem CID 159848673) has the molecular formula C139H127FN20O3S and a molecular weight of 2176.75 g/mol. Its IUPAC name is 11-[4-[(dimethylamino)methyl]phenyl]-12-(3-methylimidazol-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;5-(4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)-1,3-thiazole;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene.

Molecular Properties

• Compound Name: 11-[4-[(dimethylamino)methyl]phenyl]-12-(3-methylimidazol-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;5-(4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)-1,3-thiazole;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene
• PubChem CID: 159848673
• Molecular Formula: C139H127FN20O3S
• Molecular Weight: 2176.75 g/mol
• Exact Mass: 2175.01
• IUPAC Name: 11-[4-[(dimethylamino)methyl]phenyl]-12-(3-methylimidazol-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;5-(4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)-1,3-thiazole;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene
• SMILES: C=C1NN=C2c3c(cccc31)CC(c1ccccc1)C2C1=NC(C)=CC1.C=C1NN=C2c3c(cccc31)CC(c1ccccc1)C2c1ccoc1.C=C1NN=C2c3c(cccc31)CC(c1ccccc1)C2c1cncn1C(C)C.C=C1NN=C2c3c(cccc31)CC(c1ccccc1)C2c1cncs1.CCCc1cccc(C2C3=NCC(=O)c4cc(F)cc(c43)NC2c2ccccc2)c1.CN(C)Cc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2cncn2C)cc1
• InChI: InChI=1S/C26H23FN2O.C24H24N4.C23H24N6O.C23H21N3.C22H18N2O.C21H17N3S/c1-2-7-16-8-6-11-18(12-16)23-25(17-9-4-3-5-10-17)29-21-14-19(27)13-20-22(30)15-28-26(23)24(20)21;1-15(2)28-14-25-13-21(28)23-20(17-8-5-4-6-9-17)12-18-10-7-11-19-16(3)26-27-24(23)22(18)19;1-28(2)12-14-7-9-15(10-8-14)21-20(18-11-24-13-29(18)3)22-19-16(23(30)27-26-22)5-4-6-17(19)25-21;1-14-11-12-20(24-14)22-19(16-7-4-3-5-8-16)13-17-9-6-10-18-15(2)25-26-23(22)21(17)18;1-14-18-9-5-8-16-12-19(15-6-3-2-4-7-15)21(17-10-11-25-13-17)22(20(16)18)24-23-14;1-13-16-9-5-8-15-10-17(14-6-3-2-4-7-14)20(18-11-22-12-25-18)21(19(15)16)24-23-13/h3-6,8-14,23,25,29H,2,7,15H2,1H3;4-11,13-15,20,23,26H,3,12H2,1-2H3;4-11,13,20-21,25H,12H2,1-3H3,(H,27,30);3-11,19,22,25H,2,12-13H2,1H3;2-11,13,19,21,23H,1,12H2;2-9,11-12,17,20,23H,1,10H2
• InChIKey: NPQIRUSALJITLN-UHFFFAOYSA-N
• XLogP: 27.49
• TPSA: 274.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 17
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2176.75
LogP ≤ 5	27.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 11-[4-[(dimethylamino)methyl]phenyl]-12-(3-methylimidazol-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;5-(4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)-1,3-thiazole;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene?

The IUPAC name of 11-[4-[(dimethylamino)methyl]phenyl]-12-(3-methylimidazol-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;5-(4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)-1,3-thiazole;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene (CID 159848673) is 11-[4-[(dimethylamino)methyl]phenyl]-12-(3-methylimidazol-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;5-(4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)-1,3-thiazole;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene.

What is the SMILES notation for 11-[4-[(dimethylamino)methyl]phenyl]-12-(3-methylimidazol-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;5-(4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)-1,3-thiazole;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene?

The canonical SMILES for 11-[4-[(dimethylamino)methyl]phenyl]-12-(3-methylimidazol-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;5-(4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)-1,3-thiazole;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene is C=C1NN=C2c3c(cccc31)CC(c1ccccc1)C2C1=NC(C)=CC1.C=C1NN=C2c3c(cccc31)CC(c1ccccc1)C2c1ccoc1.C=C1NN=C2c3c(cccc31)CC(c1ccccc1)C2c1cncn1C(C)C.C=C1NN=C2c3c(cccc31)CC(c1ccccc1)C2c1cncs1.CCCc1cccc(C2C3=NCC(=O)c4cc(F)cc(c43)NC2c2ccccc2)c1.CN(C)Cc1ccc(C2Nc3cccc4c(=O)[nH]nc(c34)C2c2cncn2C)cc1.

What is the InChIKey of 11-[4-[(dimethylamino)methyl]phenyl]-12-(3-methylimidazol-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;5-(4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)-1,3-thiazole;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene?

The InChIKey is NPQIRUSALJITLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O.C24H24N4.C23H24N6O.C23H21N3.C22H18N2O.C21H17N3S/c1-2-7-16-8-6-11-18(12-16)23-25(17-9-4-3-5-10-17)29-21-14-19(27)13-20-22(30)15-28-26(23)24(20)21;1-15(2)28-14-25-13-21(28)23-20(17-8-5-4-6-9-17)12-18-10-7-11-19-16(3)26-27-24(23)22(18)19;1-28(2)12-14-7-9-15(10-8-14)21-20(18-11-24-13-29(18)3)22-19-16(23(30)27-26-22)5-4-6-17(19)25-21;1-14-11-12-20(24-14)22-19(16-7-4-3-5-8-16)13-17-9-6-10-18-15(2)25-26-23(22)21(17)18;1-14-18-9-5-8-16-12-19(15-6-3-2-4-7-15)21(17-10-11-25-13-17)22(20(16)18)24-23-14;1-13-16-9-5-8-15-10-17(14-6-3-2-4-7-14)20(18-11-22-12-25-18)21(19(15)16)24-23-13/h3-6,8-14,23,25,29H,2,7,15H2,1H3;4-11,13-15,20,23,26H,3,12H2,1-2H3;4-11,13,20-21,25H,12H2,1-3H3,(H,27,30);3-11,19,22,25H,2,12-13H2,1H3;2-11,13,19,21,23H,1,12H2;2-9,11-12,17,20,23H,1,10H2.

What are the key properties of 11-[4-[(dimethylamino)methyl]phenyl]-12-(3-methylimidazol-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;5-(4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)-1,3-thiazole;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene?

11-[4-[(dimethylamino)methyl]phenyl]-12-(3-methylimidazol-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;5-(4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)-1,3-thiazole;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene has a molecular weight of 2176.75 g/mol, XLogP of 27.49, 17 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-[(dimethylamino)methyl]phenyl]-12-(3-methylimidazol-4-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one;11-fluoro-3-phenyl-4-(3-propylphenyl)-2,6-diazatricyclo[7.3.1.05,13]trideca-1(12),5,9(13),10-tetraen-8-one;12-(furan-3-yl)-4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;4-methylidene-12-(5-methyl-3H-pyrrol-2-yl)-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene;5-(4-methylidene-11-phenyl-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-12-yl)-1,3-thiazole;4-methylidene-11-phenyl-12-(3-propan-2-ylimidazol-4-yl)-2,3-diazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraene is sourced from PubChem (CID 159848673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).