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,15S)-3-chloro-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-(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

C101H101ClF2N20O4 — CID 160823982

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,15S)-3-chloro-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-(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,15S)-3-chloro-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-(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 160823982) has the molecular formula C101H101ClF2N20O4 and a molecular weight of 1732.50 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,15S)-3-chloro-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-(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,15S)-3-chloro-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-(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: 160823982
• Molecular Formula: C101H101ClF2N20O4
• Molecular Weight: 1732.50 g/mol
• Exact Mass: 1730.80
• 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,15S)-3-chloro-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-(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.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.Cc1cccc(-c2ccc(Cn3cc4c(c3Cl)N3C(=N[C@@H]5CCC[C@@H]53)N(C)C4=O)cc2)n1
• InChI: InChI=1S/C27H29F2N5O.C25H24ClN5O.C25H25N5O.C24H23N5O/c1-17-22-21(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;1-15-5-3-6-19(27-15)17-11-9-16(10-12-17)13-30-14-18-22(23(30)26)31-21-8-4-7-20(21)28-25(31)29(2)24(18)32;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/h6-14,30H,15-16H2,1-5H3;3,5-6,9-12,14,20-21H,4,7-8,13H2,1-2H3;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/t;20-,21+;21-,22+;20-,21+/m.111/s1
• InChIKey: SFXMVGFMAIZNFM-XHVVSVBXSA-N
• XLogP: 18.35
• TPSA: 214.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.50
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

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,15S)-3-chloro-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-(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,15S)-3-chloro-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-(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 160823982) 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,15S)-3-chloro-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-(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,15S)-3-chloro-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-(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,15S)-3-chloro-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-(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.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.Cc1cccc(-c2ccc(Cn3cc4c(c3Cl)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,15S)-3-chloro-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-(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 SFXMVGFMAIZNFM-XHVVSVBXSA-N. The full InChI is InChI=1S/C27H29F2N5O.C25H24ClN5O.C25H25N5O.C24H23N5O/c1-17-22-21(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;1-15-5-3-6-19(27-15)17-11-9-16(10-12-17)13-30-14-18-22(23(30)26)31-21-8-4-7-20(21)28-25(31)29(2)24(18)32;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/h6-14,30H,15-16H2,1-5H3;3,5-6,9-12,14,20-21H,4,7-8,13H2,1-2H3;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/t;20-,21+;21-,22+;20-,21+/m.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,15S)-3-chloro-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-(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,15S)-3-chloro-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-(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 1732.50 g/mol, XLogP of 18.35, 14 rotatable bonds, 1 hydrogen bond donors, and 20 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,15S)-3-chloro-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-(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 160823982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).