(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;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-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;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C89H86FN21O3 — CID 159880641

IUPAC(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;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-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;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCc1ccc(-c2ccc(Cn3nc(Nc4ccccc4)c4c3N3C(=N[C@@H]5CCC[C@@H]53)N(C)C4=O)cc2)nc1.Cc1ccc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)nc1.[H]/N=c1/c(=C(\NCc2ccc(-c3cccc(F)n3)cc2)Nc2ccccc2)c(=O)n(C)c2n1[C@H]1CCC[C@H]1N=2
InChIInChI=1S/2C30H29N7O.C29H28FN7O/c1-19-11-16-23(31-17-19)21-14-12-20(13-15-21)18-36-27(32-22-7-4-3-5-8-22)26-28(34-36)37-25-10-6-9-24(25)33-30(37)35(2)29(26)38;1-19-11-16-23(31-17-19)21-14-12-20(13-15-21)18-36-28-26(27(34-36)32-22-7-4-3-5-8-22)29(38)35(2)30-33-24-9-6-10-25(24)37(28)30;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/h3-5,7-8,11-17,24-25,32H,6,9-10,18H2,1-2H3;3-5,7-8,11-17,24-25H,6,9-10,18H2,1-2H3,(H,32,34);2-4,6-9,12-16,22-23,31-33H,5,10-11,17H2,1H3/b;;27-25-,31-26-/t2*24-,25+;22-,23+/m111/s1
InChIKeyNTMCKKXYCYWTIU-WKBVNONASA-N
MW1516.81 g/mol
LogP13.02
Rot. Bonds16

About (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;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-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;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-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;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-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;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 159880641) has the molecular formula C89H86FN21O3 and a molecular weight of 1516.81 g/mol. Its IUPAC name is (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;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-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;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name(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;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-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;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
PubChem CID159880641
Molecular FormulaC89H86FN21O3
Molecular Weight1516.81 g/mol
Exact Mass1515.72
IUPAC Name(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;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-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;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
SMILESCc1ccc(-c2ccc(Cn3nc(Nc4ccccc4)c4c3N3C(=N[C@@H]5CCC[C@@H]53)N(C)C4=O)cc2)nc1.Cc1ccc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)nc1.[H]/N=c1/c(=C(\NCc2ccc(-c3cccc(F)n3)cc2)Nc2ccccc2)c(=O)n(C)c2n1[C@H]1CCC[C@H]1N=2
InChIInChI=1S/2C30H29N7O.C29H28FN7O/c1-19-11-16-23(31-17-19)21-14-12-20(13-15-21)18-36-27(32-22-7-4-3-5-8-22)26-28(34-36)37-25-10-6-9-24(25)33-30(37)35(2)29(26)38;1-19-11-16-23(31-17-19)21-14-12-20(13-15-21)18-36-28-26(27(34-36)32-22-7-4-3-5-8-22)29(38)35(2)30-33-24-9-6-10-25(24)37(28)30;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/h3-5,7-8,11-17,24-25,32H,6,9-10,18H2,1-2H3;3-5,7-8,11-17,24-25H,6,9-10,18H2,1-2H3,(H,32,34);2-4,6-9,12-16,22-23,31-33H,5,10-11,17H2,1H3/b;;27-25-,31-26-/t2*24-,25+;22-,23+/m111/s1
InChIKeyNTMCKKXYCYWTIU-WKBVNONASA-N
XLogP13.02
TPSA257.39 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001516.81
LogP ≤ 513.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (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;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-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;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-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;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The IUPAC name of (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;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-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;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 159880641) is (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;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-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;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.
What is the SMILES notation for (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;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-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;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The canonical SMILES for (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;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-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;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is Cc1ccc(-c2ccc(Cn3nc(Nc4ccccc4)c4c3N3C(=N[C@@H]5CCC[C@@H]53)N(C)C4=O)cc2)nc1.Cc1ccc(-c2ccc(Cn3nc4c(c3Nc3ccccc3)C(=O)N(C)C3=N[C@@H]5CCC[C@@H]5N34)cc2)nc1.[H]/N=c1/c(=C(\NCc2ccc(-c3cccc(F)n3)cc2)Nc2ccccc2)c(=O)n(C)c2n1[C@H]1CCC[C@H]1N=2.
What is the InChIKey of (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;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-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;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?
The InChIKey is NTMCKKXYCYWTIU-WKBVNONASA-N. The full InChI is InChI=1S/2C30H29N7O.C29H28FN7O/c1-19-11-16-23(31-17-19)21-14-12-20(13-15-21)18-36-27(32-22-7-4-3-5-8-22)26-28(34-36)37-25-10-6-9-24(25)33-30(37)35(2)29(26)38;1-19-11-16-23(31-17-19)21-14-12-20(13-15-21)18-36-28-26(27(34-36)32-22-7-4-3-5-8-22)29(38)35(2)30-33-24-9-6-10-25(24)37(28)30;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/h3-5,7-8,11-17,24-25,32H,6,9-10,18H2,1-2H3;3-5,7-8,11-17,24-25H,6,9-10,18H2,1-2H3,(H,32,34);2-4,6-9,12-16,22-23,31-33H,5,10-11,17H2,1H3/b;;27-25-,31-26-/t2*24-,25+;22-,23+/m111/s1.
What are the key properties of (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;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-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;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-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;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-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;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 1516.81 g/mol, XLogP of 13.02, 16 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (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;(11R,15S)-5-anilino-8-methyl-3-[[4-(5-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;(11R,15S)-5-anilino-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 159880641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).