(11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C83H77F2N17O6S3 — CID 123915717

About (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

(11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 123915717) has the molecular formula C83H77F2N17O6S3 and a molecular weight of 1542.84 g/mol. Its IUPAC name is (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)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: (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• PubChem CID: 123915717
• Molecular Formula: C83H77F2N17O6S3
• Molecular Weight: 1542.84 g/mol
• Exact Mass: 1541.54
• IUPAC Name: (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)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(-c4ccccn4)cc3)c2S(=O)c2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Sc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(C(C)(F)F)cc3)c2S(=O)(=O)c2ccccc2)N2CC(C)(C)N=C12
• InChI: InChI=1S/C29H26N6O2S.C29H26N6OS.C25H25F2N5O3S/c1-33-27(36)25-26(35-24-12-7-11-23(24)31-29(33)35)32-34(28(25)38(37)21-8-3-2-4-9-21)18-19-13-15-20(16-14-19)22-10-5-6-17-30-22;1-33-27(36)25-26(35-24-12-7-11-23(24)31-29(33)35)32-34(28(25)37-21-8-3-2-4-9-21)18-19-13-15-20(16-14-19)22-10-5-6-17-30-22;1-24(2)15-31-20-19(21(33)30(4)23(31)28-24)22(36(34,35)18-8-6-5-7-9-18)32(29-20)14-16-10-12-17(13-11-16)25(3,26)27/h2-6,8-10,13-17,23-24H,7,11-12,18H2,1H3;2-6,8-10,13-17,23-24H,7,11-12,18H2,1H3;5-13H,14-15H2,1-4H3/t23-,24+,38?;23-,24+;/m11./s1
• InChIKey: IKYQTYLQCSGLNN-JHJFTWLFSA-N
• XLogP: 13.59
• TPSA: 238.18 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1542.84
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)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 (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 123915717) is (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)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 (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)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 (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)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(-c4ccccn4)cc3)c2S(=O)c2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Sc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.CN1C(=O)c2c(nn(Cc3ccc(C(C)(F)F)cc3)c2S(=O)(=O)c2ccccc2)N2CC(C)(C)N=C12.

What is the InChIKey of (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The InChIKey is IKYQTYLQCSGLNN-JHJFTWLFSA-N. The full InChI is InChI=1S/C29H26N6O2S.C29H26N6OS.C25H25F2N5O3S/c1-33-27(36)25-26(35-24-12-7-11-23(24)31-29(33)35)32-34(28(25)38(37)21-8-3-2-4-9-21)18-19-13-15-20(16-14-19)22-10-5-6-17-30-22;1-33-27(36)25-26(35-24-12-7-11-23(24)31-29(33)35)32-34(28(25)37-21-8-3-2-4-9-21)18-19-13-15-20(16-14-19)22-10-5-6-17-30-22;1-24(2)15-31-20-19(21(33)30(4)23(31)28-24)22(36(34,35)18-8-6-5-7-9-18)32(29-20)14-16-10-12-17(13-11-16)25(3,26)27/h2-6,8-10,13-17,23-24H,7,11-12,18H2,1H3;2-6,8-10,13-17,23-24H,7,11-12,18H2,1H3;5-13H,14-15H2,1-4H3/t23-,24+,38?;23-,24+;/m11./s1.

What are the key properties of (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

(11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)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 1542.84 g/mol, XLogP of 13.59, 15 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,15S)-5-(benzenesulfinyl)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;5-(benzenesulfonyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,15S)-8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)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 123915717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).