(11R,15S)-5-anilino-3-[[4-(3-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(4-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R,11Z)-11-[anilino-[[4-(4-methyl-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one

C120H116FN27O4 — CID 159045592

About (11R,15S)-5-anilino-3-[[4-(3-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(4-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R,11Z)-11-[anilino-[[4-(4-methyl-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one

(11R,15S)-5-anilino-3-[[4-(3-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(4-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R,11Z)-11-[anilino-[[4-(4-methyl-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one (PubChem CID 159045592) has the molecular formula C120H116FN27O4 and a molecular weight of 2019.43 g/mol. Its IUPAC name is (11R,15S)-5-anilino-3-[[4-(3-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(4-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R,11Z)-11-[anilino-[[4-(4-methyl-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one.

Molecular Properties

• Compound Name: (11R,15S)-5-anilino-3-[[4-(3-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(4-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R,11Z)-11-[anilino-[[4-(4-methyl-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one
• PubChem CID: 159045592
• Molecular Formula: C120H116FN27O4
• Molecular Weight: 2019.43 g/mol
• Exact Mass: 2017.97
• IUPAC Name: (11R,15S)-5-anilino-3-[[4-(3-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(4-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R,11Z)-11-[anilino-[[4-(4-methyl-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one
• SMILES: CN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(-c4ncccc4F)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12.Cc1ccc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)cc1.Cc1ccnc(-c2ccc(Cn3nc(Nc4ccccc4)c4c3N3C(=N[C@@H]5CCC[C@@H]53)N(C)C4=O)cc2)c1.[H]/N=c1/c(=C(\NCc2ccc(-c3cc(C)ccn3)cc2)Nc2ccccc2)c(=O)n(C)c2n1[C@H]1CCC[C@H]1N=2
• InChI: InChI=1S/C31H30N6O.C30H29N7O.C30H31N7O.C29H26FN7O/c1-20-11-15-22(16-12-20)23-17-13-21(14-18-23)19-36-28(32-24-7-4-3-5-8-24)27-29(34-36)37-26-10-6-9-25(26)33-31(37)35(2)30(27)38;1-19-15-16-31-24(17-19)21-13-11-20(12-14-21)18-36-28-26(27(34-36)32-22-7-4-3-5-8-22)29(38)35(2)30-33-23-9-6-10-25(23)37(28)30;1-19-15-16-32-24(17-19)21-13-11-20(12-14-21)18-33-28(34-22-7-4-3-5-8-22)26-27(31)37-25-10-6-9-23(25)35-30(37)36(2)29(26)38;1-35-28(38)24-26(32-20-7-3-2-4-8-20)34-36(27(24)37-23-11-5-10-22(23)33-29(35)37)17-18-12-14-19(15-13-18)25-21(30)9-6-16-31-25/h3-5,7-8,11-18,25-26,32H,6,9-10,19H2,1-2H3;3-5,7-8,11-17,23,25H,6,9-10,18H2,1-2H3,(H,32,34);3-5,7-8,11-17,23,25,31,33-34H,6,9-10,18H2,1-2H3;2-4,6-9,12-16,22-23H,5,10-11,17H2,1H3,(H,32,34)/b;;28-26-,31-27-;/t25-,26+;2*23-,25+;22-,23+/m1111/s1
• InChIKey: JWPOFKUTEUGMMN-CQVBBDFKSA-N
• XLogP: 18.85
• TPSA: 323.15 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2019.43
LogP ≤ 5	18.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-anilino-3-[[4-(3-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(4-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R,11Z)-11-[anilino-[[4-(4-methyl-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one?

The IUPAC name of (11R,15S)-5-anilino-3-[[4-(3-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(4-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R,11Z)-11-[anilino-[[4-(4-methyl-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one (CID 159045592) is (11R,15S)-5-anilino-3-[[4-(3-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(4-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R,11Z)-11-[anilino-[[4-(4-methyl-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one.

What is the SMILES notation for (11R,15S)-5-anilino-3-[[4-(3-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(4-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R,11Z)-11-[anilino-[[4-(4-methyl-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one?

The canonical SMILES for (11R,15S)-5-anilino-3-[[4-(3-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(4-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R,11Z)-11-[anilino-[[4-(4-methyl-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one is CN1C(=O)c2c(Nc3ccccc3)nn(Cc3ccc(-c4ncccc4F)cc3)c2N2C1=N[C@@H]1CCC[C@@H]12.Cc1ccc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)cc1.Cc1ccnc(-c2ccc(Cn3nc(Nc4ccccc4)c4c3N3C(=N[C@@H]5CCC[C@@H]53)N(C)C4=O)cc2)c1.[H]/N=c1/c(=C(\NCc2ccc(-c3cc(C)ccn3)cc2)Nc2ccccc2)c(=O)n(C)c2n1[C@H]1CCC[C@H]1N=2.

What is the InChIKey of (11R,15S)-5-anilino-3-[[4-(3-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(4-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R,11Z)-11-[anilino-[[4-(4-methyl-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one?

The InChIKey is JWPOFKUTEUGMMN-CQVBBDFKSA-N. The full InChI is InChI=1S/C31H30N6O.C30H29N7O.C30H31N7O.C29H26FN7O/c1-20-11-15-22(16-12-20)23-17-13-21(14-18-23)19-36-28(32-24-7-4-3-5-8-24)27-29(34-36)37-26-10-6-9-25(26)33-31(37)35(2)30(27)38;1-19-15-16-31-24(17-19)21-13-11-20(12-14-21)18-36-28-26(27(34-36)32-22-7-4-3-5-8-22)29(38)35(2)30-33-23-9-6-10-25(23)37(28)30;1-19-15-16-32-24(17-19)21-13-11-20(12-14-21)18-33-28(34-22-7-4-3-5-8-22)26-27(31)37-25-10-6-9-23(25)35-30(37)36(2)29(26)38;1-35-28(38)24-26(32-20-7-3-2-4-8-20)34-36(27(24)37-23-11-5-10-22(23)33-29(35)37)17-18-12-14-19(15-13-18)25-21(30)9-6-16-31-25/h3-5,7-8,11-18,25-26,32H,6,9-10,19H2,1-2H3;3-5,7-8,11-17,23,25H,6,9-10,18H2,1-2H3,(H,32,34);3-5,7-8,11-17,23,25,31,33-34H,6,9-10,18H2,1-2H3;2-4,6-9,12-16,22-23H,5,10-11,17H2,1H3,(H,32,34)/b;;28-26-,31-27-;/t25-,26+;2*23-,25+;22-,23+/m1111/s1.

What are the key properties of (11R,15S)-5-anilino-3-[[4-(3-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(4-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R,11Z)-11-[anilino-[[4-(4-methyl-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one?

(11R,15S)-5-anilino-3-[[4-(3-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(4-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R,11Z)-11-[anilino-[[4-(4-methyl-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one has a molecular weight of 2019.43 g/mol, XLogP of 18.85, 21 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,15S)-5-anilino-3-[[4-(3-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-5-anilino-8-methyl-3-[[4-(4-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),4,9-trien-7-one;(2S,6R,11Z)-11-[anilino-[[4-(4-methyl-2-pyridinyl)phenyl]methylamino]methylidene]-12-imino-9-methyl-1,7,9-triazatricyclo[6.4.0.02,6]dodec-7-en-10-one is sourced from PubChem (CID 159045592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).