5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S,16R)-5-(4-hydroxyanilino)-3,8-dimethyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C133H133F2N27O6S — CID 157059452

About 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S,16R)-5-(4-hydroxyanilino)-3,8-dimethyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S,16R)-5-(4-hydroxyanilino)-3,8-dimethyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 157059452) has the molecular formula C133H133F2N27O6S and a molecular weight of 2275.77 g/mol. Its IUPAC name is 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S,16R)-5-(4-hydroxyanilino)-3,8-dimethyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S,16R)-5-(4-hydroxyanilino)-3,8-dimethyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• PubChem CID: 157059452
• Molecular Formula: C133H133F2N27O6S
• Molecular Weight: 2275.77 g/mol
• Exact Mass: 2274.06
• IUPAC Name: 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S,16R)-5-(4-hydroxyanilino)-3,8-dimethyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• SMILES: CN1C(=O)c2cn(Cc3ccc(-c4ccccn4)cc3)cc2N2C1=N[C@@H]1CCC[C@@H]12.C[C@@H]1CN2C(=N1)N(C)C(=O)c1c2cn(Cc2ccc(-n3cccn3)cc2)c1Sc1ccccc1.Cc1c2c(c(Nc3ccc(O)cc3)n1Cc1ccc(-n3cccc3)cc1)C(=O)N(C)C1=N[C@H]3CCCC[C@H]3N12.Cc1c2c(c(Nc3ccccc3)n1Cc1ccc(C(C)(F)F)cc1)C(=O)N(C)C1=NC(C)(C)CN12.Cc1cccc(-c2ccc(Cn3cc4c(c3)N3C(=N[C@@H]5CCC[C@@H]53)N(C)C4=O)cc2)n1
• InChI: InChI=1S/C31H32N6O2.C27H29F2N5O.C26H24N6OS.C25H25N5O.C24H23N5O/c1-20-28-27(30(39)34(2)31-33-25-7-3-4-8-26(25)37(28)31)29(32-22-11-15-24(38)16-12-22)36(20)19-21-9-13-23(14-10-21)35-17-5-6-18-35;1-17-22-21(24(35)32(5)25-31-26(2,3)16-34(22)25)23(30-20-9-7-6-8-10-20)33(17)15-18-11-13-19(14-12-18)27(4,28)29;1-18-15-31-22-17-30(16-19-9-11-20(12-10-19)32-14-6-13-27-32)25(34-21-7-4-3-5-8-21)23(22)24(33)29(2)26(31)28-18;1-16-5-3-6-20(26-16)18-11-9-17(10-12-18)13-29-14-19-23(15-29)30-22-8-4-7-21(22)27-25(30)28(2)24(19)31;1-27-23(30)18-14-28(15-22(18)29-21-7-4-6-20(21)26-24(27)29)13-16-8-10-17(11-9-16)19-5-2-3-12-25-19/h5-6,9-18,25-26,32,38H,3-4,7-8,19H2,1-2H3;6-14,30H,15-16H2,1-5H3;3-14,17-18H,15-16H2,1-2H3;3,5-6,9-12,14-15,21-22H,4,7-8,13H2,1-2H3;2-3,5,8-12,14-15,20-21H,4,6-7,13H2,1H3/t25-,26+;;18-;21-,22+;20-,21+/m0.111/s1
• InChIKey: ABDQGRAEKGMRID-LNNUDMMOSA-N
• XLogP: 23.79
• TPSA: 297.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2275.77
LogP ≤ 5	23.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S,16R)-5-(4-hydroxyanilino)-3,8-dimethyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The IUPAC name of 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S,16R)-5-(4-hydroxyanilino)-3,8-dimethyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 157059452) is 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S,16R)-5-(4-hydroxyanilino)-3,8-dimethyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

What is the SMILES notation for 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S,16R)-5-(4-hydroxyanilino)-3,8-dimethyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The canonical SMILES for 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S,16R)-5-(4-hydroxyanilino)-3,8-dimethyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CN1C(=O)c2cn(Cc3ccc(-c4ccccn4)cc3)cc2N2C1=N[C@@H]1CCC[C@@H]12.C[C@@H]1CN2C(=N1)N(C)C(=O)c1c2cn(Cc2ccc(-n3cccn3)cc2)c1Sc1ccccc1.Cc1c2c(c(Nc3ccc(O)cc3)n1Cc1ccc(-n3cccc3)cc1)C(=O)N(C)C1=N[C@H]3CCCC[C@H]3N12.Cc1c2c(c(Nc3ccccc3)n1Cc1ccc(C(C)(F)F)cc1)C(=O)N(C)C1=NC(C)(C)CN12.Cc1cccc(-c2ccc(Cn3cc4c(c3)N3C(=N[C@@H]5CCC[C@@H]53)N(C)C4=O)cc2)n1.

What is the InChIKey of 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S,16R)-5-(4-hydroxyanilino)-3,8-dimethyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The InChIKey is ABDQGRAEKGMRID-LNNUDMMOSA-N. The full InChI is InChI=1S/C31H32N6O2.C27H29F2N5O.C26H24N6OS.C25H25N5O.C24H23N5O/c1-20-28-27(30(39)34(2)31-33-25-7-3-4-8-26(25)37(28)31)29(32-22-11-15-24(38)16-12-22)36(20)19-21-9-13-23(14-10-21)35-17-5-6-18-35;1-17-22-21(24(35)32(5)25-31-26(2,3)16-34(22)25)23(30-20-9-7-6-8-10-20)33(17)15-18-11-13-19(14-12-18)27(4,28)29;1-18-15-31-22-17-30(16-19-9-11-20(12-10-19)32-14-6-13-27-32)25(34-21-7-4-3-5-8-21)23(22)24(33)29(2)26(31)28-18;1-16-5-3-6-20(26-16)18-11-9-17(10-12-18)13-29-14-19-23(15-29)30-22-8-4-7-21(22)27-25(30)28(2)24(19)31;1-27-23(30)18-14-28(15-22(18)29-21-7-4-6-20(21)26-24(27)29)13-16-8-10-17(11-9-16)19-5-2-3-12-25-19/h5-6,9-18,25-26,32,38H,3-4,7-8,19H2,1-2H3;6-14,30H,15-16H2,1-5H3;3-14,17-18H,15-16H2,1-2H3;3,5-6,9-12,14-15,21-22H,4,7-8,13H2,1-2H3;2-3,5,8-12,14-15,20-21H,4,6-7,13H2,1H3/t25-,26+;;18-;21-,22+;20-,21+/m0.111/s1.

What are the key properties of 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S,16R)-5-(4-hydroxyanilino)-3,8-dimethyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S,16R)-5-(4-hydroxyanilino)-3,8-dimethyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 2275.77 g/mol, XLogP of 23.79, 21 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-anilino-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3,8,11,11-tetramethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R)-8,11-dimethyl-5-phenylsulfanyl-4-[(4-pyrazol-1-ylphenyl)methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11S,16R)-5-(4-hydroxyanilino)-3,8-dimethyl-4-[(4-pyrrol-1-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[[4-(6-methyl-2-pyridinyl)phenyl]methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 157059452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).