5-benzyl-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

C27H28F2N4O — CID 58446776

IUPAC5-benzyl-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
SMILESCN1C(=O)c2c(cn(Cc3ccc(C(C)(F)F)cc3)c2Cc2ccccc2)N2CC(C)(C)N=C12
InChIInChI=1S/C27H28F2N4O/c1-26(2)17-33-22-16-32(15-19-10-12-20(13-11-19)27(3,28)29)21(14-18-8-6-5-7-9-18)23(22)24(34)31(4)25(33)30-26/h5-13,16H,14-15,17H2,1-4H3
InChIKeyGSRIGHJHXBJWNB-UHFFFAOYSA-N
MW462.54 g/mol
LogP5.28
Rot. Bonds5

About 5-benzyl-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

5-benzyl-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 (PubChem CID 58446776) has the molecular formula C27H28F2N4O and a molecular weight of 462.54 g/mol. Its IUPAC name is 5-benzyl-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.

Molecular Properties

Compound Name5-benzyl-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
PubChem CID58446776
Molecular FormulaC27H28F2N4O
Molecular Weight462.54 g/mol
Exact Mass462.22
IUPAC Name5-benzyl-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
SMILESCN1C(=O)c2c(cn(Cc3ccc(C(C)(F)F)cc3)c2Cc2ccccc2)N2CC(C)(C)N=C12
InChIInChI=1S/C27H28F2N4O/c1-26(2)17-33-22-16-32(15-19-10-12-20(13-11-19)27(3,28)29)21(14-18-8-6-5-7-9-18)23(22)24(34)31(4)25(33)30-26/h5-13,16H,14-15,17H2,1-4H3
InChIKeyGSRIGHJHXBJWNB-UHFFFAOYSA-N
XLogP5.28
TPSA40.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-benzyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-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?
The IUPAC name of 5-benzyl-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 (CID 58446776) is 5-benzyl-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.
What is the SMILES notation for 5-benzyl-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?
The canonical SMILES for 5-benzyl-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 is CN1C(=O)c2c(cn(Cc3ccc(C(C)(F)F)cc3)c2Cc2ccccc2)N2CC(C)(C)N=C12.
What is the InChIKey of 5-benzyl-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?
The InChIKey is GSRIGHJHXBJWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O/c1-26(2)17-33-22-16-32(15-19-10-12-20(13-11-19)27(3,28)29)21(14-18-8-6-5-7-9-18)23(22)24(34)31(4)25(33)30-26/h5-13,16H,14-15,17H2,1-4H3.
What are the key properties of 5-benzyl-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?
5-benzyl-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 has a molecular weight of 462.54 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-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 is sourced from PubChem (CID 58446776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).