5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C51H50F4N8O3S2 — CID 157088530

About 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 157088530) has the molecular formula C51H50F4N8O3S2 and a molecular weight of 963.14 g/mol. Its IUPAC name is 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
• PubChem CID: 157088530
• Molecular Formula: C51H50F4N8O3S2
• Molecular Weight: 963.14 g/mol
• Exact Mass: 962.34
• IUPAC Name: 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
• SMILES: CC1CN2C(=N1)N(C)C(=O)c1c2cn(Cc2ccc(C(C)(F)F)cc2)c1Sc1ccccc1.CN1C(=O)c2c(cn(Cc3ccc(C(C)(F)F)cc3)c2S(=O)c2ccccc2)N2CC(C)(C)N=C12
• InChI: InChI=1S/C26H26F2N4O2S.C25H24F2N4OS/c1-25(2)16-32-20-15-31(14-17-10-12-18(13-11-17)26(3,27)28)23(35(34)19-8-6-5-7-9-19)21(20)22(33)30(4)24(32)29-25;1-16-13-31-20-15-30(14-17-9-11-18(12-10-17)25(2,26)27)23(33-19-7-5-4-6-8-19)21(20)22(32)29(3)24(31)28-16/h5-13,15H,14,16H2,1-4H3;4-12,15-16H,13-14H2,1-3H3
• InChIKey: AEJNSBSOLQSSAT-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 98.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.14
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The IUPAC name of 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 157088530) is 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

What is the SMILES notation for 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The canonical SMILES for 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is CC1CN2C(=N1)N(C)C(=O)c1c2cn(Cc2ccc(C(C)(F)F)cc2)c1Sc1ccccc1.CN1C(=O)c2c(cn(Cc3ccc(C(C)(F)F)cc3)c2S(=O)c2ccccc2)N2CC(C)(C)N=C12.

What is the InChIKey of 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

The InChIKey is AEJNSBSOLQSSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O2S.C25H24F2N4OS/c1-25(2)16-32-20-15-31(14-17-10-12-18(13-11-17)26(3,27)28)23(35(34)19-8-6-5-7-9-19)21(20)22(33)30(4)24(32)29-25;1-16-13-31-20-15-30(14-17-9-11-18(12-10-17)25(2,26)27)23(33-19-7-5-4-6-8-19)21(20)22(32)29(3)24(31)28-16/h5-13,15H,14,16H2,1-4H3;4-12,15-16H,13-14H2,1-3H3.

What are the key properties of 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?

5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 963.14 g/mol, XLogP of 10.30, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzenesulfinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11-dimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 157088530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).