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

C25H24F2N4OS — CID 58446775

IUPAC4-[[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
SMILESCC1CN2C(=N1)N(C)C(=O)c1c2cn(Cc2ccc(C(C)(F)F)cc2)c1Sc1ccccc1
InChIInChI=1S/C25H24F2N4OS/c1-16-13-31-20-15-30(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/h4-12,15-16H,13-14H2,1-3H3
InChIKeyDFBYQTBJSYEDKO-UHFFFAOYSA-N
MW466.56 g/mol
LogP5.45
Rot. Bonds5

About 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

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 58446775) has the molecular formula C25H24F2N4OS and a molecular weight of 466.56 g/mol. Its IUPAC name is 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 Name4-[[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 CID58446775
Molecular FormulaC25H24F2N4OS
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name4-[[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
SMILESCC1CN2C(=N1)N(C)C(=O)c1c2cn(Cc2ccc(C(C)(F)F)cc2)c1Sc1ccccc1
InChIInChI=1S/C25H24F2N4OS/c1-16-13-31-20-15-30(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/h4-12,15-16H,13-14H2,1-3H3
InChIKeyDFBYQTBJSYEDKO-UHFFFAOYSA-N
XLogP5.45
TPSA40.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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 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 58446775) is 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 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 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.
What is the InChIKey of 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 DFBYQTBJSYEDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N4OS/c1-16-13-31-20-15-30(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/h4-12,15-16H,13-14H2,1-3H3.
What are the key properties of 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?
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 466.56 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 58446775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).