(2S,6R,11E)-11-[anilino-[[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]amino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11S)-5-anilino-11-(hydroxymethyl)-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C113H108BrF5N26O6 — CID 157302014

About (2S,6R,11E)-11-[anilino-[[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]amino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11S)-5-anilino-11-(hydroxymethyl)-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

(2S,6R,11E)-11-[anilino-[[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]amino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11S)-5-anilino-11-(hydroxymethyl)-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 157302014) has the molecular formula C113H108BrF5N26O6 and a molecular weight of 2101.18 g/mol. Its IUPAC name is (2S,6R,11E)-11-[anilino-[[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]amino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11S)-5-anilino-11-(hydroxymethyl)-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: (2S,6R,11E)-11-[anilino-[[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]amino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11S)-5-anilino-11-(hydroxymethyl)-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
• PubChem CID: 157302014
• Molecular Formula: C113H108BrF5N26O6
• Molecular Weight: 2101.18 g/mol
• Exact Mass: 2098.80
• IUPAC Name: (2S,6R,11E)-11-[anilino-[[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]amino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11S)-5-anilino-11-(hydroxymethyl)-8-methyl-4-[(4-phenylphenyl)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(-c4ccccc4)cc3)c2Nc2ccccc2)N2C[C@@H](CO)N=C12.[H]/N=c1/c(=C(/Nc2ccccc2)NC(Br)c2ccc(-c3ccc(C)cn3)cc2)c(=O)n(C)c2n1[C@H]1CCC[C@H]1N=2.[H]/N=c1/c(=C(\NCc2ccc(-c3cccc(F)n3)cc2)Nc2ccccc2)c(=O)n(C)c2n1[C@H]1CCC[C@H]1N=2.[H]/N=c1/c(=C(\NCc2ccc(C(=O)C(F)(F)F)c(F)c2)Nc2ccccc2)c(=O)n(C)c2n1[C@H]1CCC[C@H]1N=2
• InChI: InChI=1S/C30H30BrN7O.C29H28FN7O.C28H26N6O2.C26H24F4N6O2/c1-18-11-16-22(33-17-18)19-12-14-20(15-13-19)26(31)36-28(34-21-7-4-3-5-8-21)25-27(32)38-24-10-6-9-23(24)35-30(38)37(2)29(25)39;1-36-28(38)25(26(31)37-23-11-5-10-22(23)35-29(36)37)27(33-20-7-3-2-4-8-20)32-17-18-13-15-19(16-14-18)21-9-6-12-24(30)34-21;1-32-27(36)24-25(29-22-10-6-3-7-11-22)34(31-26(24)33-17-23(18-35)30-28(32)33)16-19-12-14-21(15-13-19)20-8-4-2-5-9-20;1-35-24(38)20(22(31)36-19-9-5-8-18(19)34-25(35)36)23(33-15-6-3-2-4-7-15)32-13-14-10-11-16(17(27)12-14)21(37)26(28,29)30/h3-5,7-8,11-17,23-24,26,32,34,36H,6,9-10H2,1-2H3;2-4,6-9,12-16,22-23,31-33H,5,10-11,17H2,1H3;2-15,23,29,35H,16-18H2,1H3;2-4,6-7,10-12,18-19,31-33H,5,8-9,13H2,1H3/b28-25+,32-27-;27-25-,31-26-;;23-20-,31-22-/t23-,24+,26?;22-,23+;23-;18-,19+/m1101/s1
• InChIKey: BBZYYLZXXZHYGU-KJMCGATNSA-N
• XLogP: 12.40
• TPSA: 390.44 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2101.18
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,6R,11E)-11-[anilino-[[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]amino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11S)-5-anilino-11-(hydroxymethyl)-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The IUPAC name of (2S,6R,11E)-11-[anilino-[[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]amino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11S)-5-anilino-11-(hydroxymethyl)-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 157302014) is (2S,6R,11E)-11-[anilino-[[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]amino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11S)-5-anilino-11-(hydroxymethyl)-8-methyl-4-[(4-phenylphenyl)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 (2S,6R,11E)-11-[anilino-[[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]amino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11S)-5-anilino-11-(hydroxymethyl)-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The canonical SMILES for (2S,6R,11E)-11-[anilino-[[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]amino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11S)-5-anilino-11-(hydroxymethyl)-8-methyl-4-[(4-phenylphenyl)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(-c4ccccc4)cc3)c2Nc2ccccc2)N2C[C@@H](CO)N=C12.[H]/N=c1/c(=C(/Nc2ccccc2)NC(Br)c2ccc(-c3ccc(C)cn3)cc2)c(=O)n(C)c2n1[C@H]1CCC[C@H]1N=2.[H]/N=c1/c(=C(\NCc2ccc(-c3cccc(F)n3)cc2)Nc2ccccc2)c(=O)n(C)c2n1[C@H]1CCC[C@H]1N=2.[H]/N=c1/c(=C(\NCc2ccc(C(=O)C(F)(F)F)c(F)c2)Nc2ccccc2)c(=O)n(C)c2n1[C@H]1CCC[C@H]1N=2.

What is the InChIKey of (2S,6R,11E)-11-[anilino-[[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]amino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11S)-5-anilino-11-(hydroxymethyl)-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The InChIKey is BBZYYLZXXZHYGU-KJMCGATNSA-N. The full InChI is InChI=1S/C30H30BrN7O.C29H28FN7O.C28H26N6O2.C26H24F4N6O2/c1-18-11-16-22(33-17-18)19-12-14-20(15-13-19)26(31)36-28(34-21-7-4-3-5-8-21)25-27(32)38-24-10-6-9-23(24)35-30(38)37(2)29(25)39;1-36-28(38)25(26(31)37-23-11-5-10-22(23)35-29(36)37)27(33-20-7-3-2-4-8-20)32-17-18-13-15-19(16-14-18)21-9-6-12-24(30)34-21;1-32-27(36)24-25(29-22-10-6-3-7-11-22)34(31-26(24)33-17-23(18-35)30-28(32)33)16-19-12-14-21(15-13-19)20-8-4-2-5-9-20;1-35-24(38)20(22(31)36-19-9-5-8-18(19)34-25(35)36)23(33-15-6-3-2-4-7-15)32-13-14-10-11-16(17(27)12-14)21(37)26(28,29)30/h3-5,7-8,11-17,23-24,26,32,34,36H,6,9-10H2,1-2H3;2-4,6-9,12-16,22-23,31-33H,5,10-11,17H2,1H3;2-15,23,29,35H,16-18H2,1H3;2-4,6-7,10-12,18-19,31-33H,5,8-9,13H2,1H3/b28-25+,32-27-;27-25-,31-26-;;23-20-,31-22-/t23-,24+,26?;22-,23+;23-;18-,19+/m1101/s1.

What are the key properties of (2S,6R,11E)-11-[anilino-[[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]amino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11S)-5-anilino-11-(hydroxymethyl)-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

(2S,6R,11E)-11-[anilino-[[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]amino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11S)-5-anilino-11-(hydroxymethyl)-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 2101.18 g/mol, XLogP of 12.40, 24 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R,11E)-11-[anilino-[[bromo-[4-(5-methyl-2-pyridinyl)phenyl]methyl]amino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[4-(6-fluoro-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(2S,6R,11Z)-11-[anilino-[[3-fluoro-4-(2,2,2-trifluoroacetyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one;(11S)-5-anilino-11-(hydroxymethyl)-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 157302014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).