(11S,16R)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,15R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfonyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C86H79F3N16O6S3 — CID 123988953

About (11S,16R)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,15R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfonyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

(11S,16R)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,15R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfonyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 123988953) has the molecular formula C86H79F3N16O6S3 and a molecular weight of 1585.88 g/mol. Its IUPAC name is (11S,16R)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,15R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfonyl-8-methyl-4-[(4-phenylphenyl)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: (11S,16R)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,15R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfonyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• PubChem CID: 123988953
• Molecular Formula: C86H79F3N16O6S3
• Molecular Weight: 1585.88 g/mol
• Exact Mass: 1584.55
• IUPAC Name: (11S,16R)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,15R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfonyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• SMILES: CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2S(=O)(=O)c2ccc(F)cc2)N2C1=NC1CCCC12.CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2S(=O)c2ccccc2)N2C1=N[C@H]1CCCC[C@H]12.CN1C(=O)c2c(nn(Cc3ccc(C(C)(F)F)cc3)c2Sc2ccccc2)N2C1=N[C@H]1CCC[C@H]12
• InChI: InChI=1S/C30H26FN5O3S.C30H28N6O2S.C26H25F2N5OS/c1-34-28(37)26-27(36-25-9-5-8-24(25)32-30(34)36)33-35(29(26)40(38,39)23-16-14-22(31)15-17-23)18-19-10-12-21(13-11-19)20-6-3-2-4-7-20;1-34-28(37)26-27(36-25-13-6-5-12-24(25)32-30(34)36)33-35(29(26)39(38)22-9-3-2-4-10-22)19-20-14-16-21(17-15-20)23-11-7-8-18-31-23;1-26(27,28)17-13-11-16(12-14-17)15-32-24(35-18-7-4-3-5-8-18)21-22(30-32)33-20-10-6-9-19(20)29-25(33)31(2)23(21)34/h2-4,6-7,10-17,24-25H,5,8-9,18H2,1H3;2-4,7-11,14-18,24-25H,5-6,12-13,19H2,1H3;3-5,7-8,11-14,19-20H,6,9-10,15H2,1-2H3/t;24-,25+,39?;19-,20+/m.00/s1
• InChIKey: XHTUFIYZPQFJMM-ZTEOAZPNSA-N
• XLogP: 14.86
• TPSA: 225.29 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1585.88
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (11S,16R)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,15R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfonyl-8-methyl-4-[(4-phenylphenyl)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 (11S,16R)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,15R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfonyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 123988953) is (11S,16R)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,15R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfonyl-8-methyl-4-[(4-phenylphenyl)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 (11S,16R)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,15R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfonyl-8-methyl-4-[(4-phenylphenyl)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 (11S,16R)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,15R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfonyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2S(=O)(=O)c2ccc(F)cc2)N2C1=NC1CCCC12.CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2S(=O)c2ccccc2)N2C1=N[C@H]1CCCC[C@H]12.CN1C(=O)c2c(nn(Cc3ccc(C(C)(F)F)cc3)c2Sc2ccccc2)N2C1=N[C@H]1CCC[C@H]12.

What is the InChIKey of (11S,16R)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,15R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfonyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The InChIKey is XHTUFIYZPQFJMM-ZTEOAZPNSA-N. The full InChI is InChI=1S/C30H26FN5O3S.C30H28N6O2S.C26H25F2N5OS/c1-34-28(37)26-27(36-25-9-5-8-24(25)32-30(34)36)33-35(29(26)40(38,39)23-16-14-22(31)15-17-23)18-19-10-12-21(13-11-19)20-6-3-2-4-7-20;1-34-28(37)26-27(36-25-13-6-5-12-24(25)32-30(34)36)33-35(29(26)39(38)22-9-3-2-4-10-22)19-20-14-16-21(17-15-20)23-11-7-8-18-31-23;1-26(27,28)17-13-11-16(12-14-17)15-32-24(35-18-7-4-3-5-8-18)21-22(30-32)33-20-10-6-9-19(20)29-25(33)31(2)23(21)34/h2-4,6-7,10-17,24-25H,5,8-9,18H2,1H3;2-4,7-11,14-18,24-25H,5-6,12-13,19H2,1H3;3-5,7-8,11-14,19-20H,6,9-10,15H2,1-2H3/t;24-,25+,39?;19-,20+/m.00/s1.

What are the key properties of (11S,16R)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,15R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfonyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

(11S,16R)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,15R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfonyl-8-methyl-4-[(4-phenylphenyl)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 1585.88 g/mol, XLogP of 14.86, 15 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,16R)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11S,15R)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(4-fluorophenyl)sulfonyl-8-methyl-4-[(4-phenylphenyl)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 123988953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).