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

C26H26F2N4OS — CID 90180663

IUPAC4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(cn(Cc3ccc(C(C)(F)F)cc3)c2Sc2ccccc2)N2CC(C)(C)N=C12
InChIInChI=1S/C26H26F2N4OS/c1-25(2)16-32-20-15-31(14-17-10-12-18(13-11-17)26(3,27)28)23(34-19-8-6-5-7-9-19)21(20)22(33)30(4)24(32)29-25/h5-13,15H,14,16H2,1-4H3
InChIKeyHXBRBMYQEHSXOY-UHFFFAOYSA-N
MW480.58 g/mol
LogP5.84
Rot. Bonds5

About 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-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]-8,11,11-trimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 90180663) has the molecular formula C26H26F2N4OS and a molecular weight of 480.58 g/mol. Its IUPAC name is 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-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]-8,11,11-trimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
PubChem CID90180663
Molecular FormulaC26H26F2N4OS
Molecular Weight480.58 g/mol
Exact Mass480.18
IUPAC Name4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(cn(Cc3ccc(C(C)(F)F)cc3)c2Sc2ccccc2)N2CC(C)(C)N=C12
InChIInChI=1S/C26H26F2N4OS/c1-25(2)16-32-20-15-31(14-17-10-12-18(13-11-17)26(3,27)28)23(34-19-8-6-5-7-9-19)21(20)22(33)30(4)24(32)29-25/h5-13,15H,14,16H2,1-4H3
InChIKeyHXBRBMYQEHSXOY-UHFFFAOYSA-N
XLogP5.84
TPSA40.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.58
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-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]-8,11,11-trimethyl-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]-8,11,11-trimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 90180663) is 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-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]-8,11,11-trimethyl-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]-8,11,11-trimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is CN1C(=O)c2c(cn(Cc3ccc(C(C)(F)F)cc3)c2Sc2ccccc2)N2CC(C)(C)N=C12.
What is the InChIKey of 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The InChIKey is HXBRBMYQEHSXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4OS/c1-25(2)16-32-20-15-31(14-17-10-12-18(13-11-17)26(3,27)28)23(34-19-8-6-5-7-9-19)21(20)22(33)30(4)24(32)29-25/h5-13,15H,14,16H2,1-4H3.
What are the key properties of 4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8,11,11-trimethyl-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]-8,11,11-trimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 480.58 g/mol, XLogP of 5.84, 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]-8,11,11-trimethyl-5-phenylsulfanyl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 90180663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).