5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C129H123F3N36O7S — CID 167638995

About 5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 167638995) has the molecular formula C129H123F3N36O7S and a molecular weight of 2378.71 g/mol. Its IUPAC name is 5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: 5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
• PubChem CID: 167638995
• Molecular Formula: C129H123F3N36O7S
• Molecular Weight: 2378.71 g/mol
• Exact Mass: 2377.00
• IUPAC Name: 5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
• SMILES: CN1C(=O)c2c(nn(Cc3ccc(S(C)(=O)=O)cc3)c2Nc2ccc(F)cc2)N2CC(C)(C)N=C12.Cc1ccc(Nc2c3c(nn2Cc2ccc(C)nc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.Cc1cccc(-c2ccc(Cn3nc4c(c3Nc3ccc(F)cc3)C(=O)N(C)C3=NC(C)(C)CN34)cc2)n1.Cc1cccc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)c(=O)n(C)c3nncn43)cc2)n1.Cc1nnc2n(C)c(=O)c3c(Nc4ccc(F)cc4)n(Cc4ccc(-c5ccccn5)cc4)nc3n12
• InChI: InChI=1S/C29H28FN7O.C26H21FN8O.C26H22N8O.C24H25FN6O3S.C24H27N7O/c1-18-6-5-7-23(31-18)20-10-8-19(9-11-20)16-37-25(32-22-14-12-21(30)13-15-22)24-26(34-37)36-17-29(2,3)33-28(36)35(4)27(24)38;1-16-30-31-26-33(2)25(36)22-23(29-20-12-10-19(27)11-13-20)34(32-24(22)35(16)26)15-17-6-8-18(9-7-17)21-5-3-4-14-28-21;1-17-7-6-10-21(28-17)19-13-11-18(12-14-19)15-34-23(29-20-8-4-3-5-9-20)22-24(31-34)33-16-27-30-26(33)32(2)25(22)35;1-24(2)14-30-21-19(22(32)29(3)23(30)27-24)20(26-17-9-7-16(25)8-10-17)31(28-21)13-15-5-11-18(12-6-15)35(4,33)34;1-15-6-10-18(11-7-15)26-20-19-21(28-31(20)13-17-9-8-16(2)25-12-17)30-14-24(3,4)27-23(30)29(5)22(19)32/h5-15,32H,16-17H2,1-4H3;3-14,29H,15H2,1-2H3;3-14,16,29H,15H2,1-2H3;5-12,26H,13-14H2,1-4H3;6-12,26H,13-14H2,1-5H3
• InChIKey: OWVZGJZHTVQAET-UHFFFAOYSA-N
• XLogP: 20.23
• TPSA: 447.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 40
• Rotatable Bonds: 24
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2378.71
LogP ≤ 5	20.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The IUPAC name of 5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 167638995) is 5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

What is the SMILES notation for 5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The canonical SMILES for 5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(Cc3ccc(S(C)(=O)=O)cc3)c2Nc2ccc(F)cc2)N2CC(C)(C)N=C12.Cc1ccc(Nc2c3c(nn2Cc2ccc(C)nc2)N2CC(C)(C)N=C2N(C)C3=O)cc1.Cc1cccc(-c2ccc(Cn3nc4c(c3Nc3ccc(F)cc3)C(=O)N(C)C3=NC(C)(C)CN34)cc2)n1.Cc1cccc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)c(=O)n(C)c3nncn43)cc2)n1.Cc1nnc2n(C)c(=O)c3c(Nc4ccc(F)cc4)n(Cc4ccc(-c5ccccn5)cc4)nc3n12.

What is the InChIKey of 5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The InChIKey is OWVZGJZHTVQAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O.C26H21FN8O.C26H22N8O.C24H25FN6O3S.C24H27N7O/c1-18-6-5-7-23(31-18)20-10-8-19(9-11-20)16-37-25(32-22-14-12-21(30)13-15-22)24-26(34-37)36-17-29(2,3)33-28(36)35(4)27(24)38;1-16-30-31-26-33(2)25(36)22-23(29-20-12-10-19(27)11-13-20)34(32-24(22)35(16)26)15-17-6-8-18(9-7-17)21-5-3-4-14-28-21;1-17-7-6-10-21(28-17)19-13-11-18(12-14-19)15-34-23(29-20-8-4-3-5-9-20)22-24(31-34)33-16-27-30-26(33)32(2)25(22)35;1-24(2)14-30-21-19(22(32)29(3)23(30)27-24)20(26-17-9-7-16(25)8-10-17)31(28-21)13-15-5-11-18(12-6-15)35(4,33)34;1-15-6-10-18(11-7-15)26-20-19-21(28-31(20)13-17-9-8-16(2)25-12-17)30-14-24(3,4)27-23(30)29(5)22(19)32/h5-15,32H,16-17H2,1-4H3;3-14,29H,15H2,1-2H3;3-14,16,29H,15H2,1-2H3;5-12,26H,13-14H2,1-4H3;6-12,26H,13-14H2,1-5H3.

What are the key properties of 5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 2378.71 g/mol, XLogP of 20.23, 24 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 5-anilino-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,12-dimethyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-2,5,9,11-tetraen-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;5-(4-fluoroanilino)-8,11,11-trimethyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;8,11,11-trimethyl-5-(4-methylanilino)-4-[(6-methyl-3-pyridinyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 167638995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).