11-benzyl-N-(2,4-difluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C22H18F2N4S — CID 155569155

IUPAC11-benzyl-N-(2,4-difluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESFc1ccc(Nc2ncnc3sc4c(c23)CCN(Cc2ccccc2)C4)c(F)c1
InChIInChI=1S/C22H18F2N4S/c23-15-6-7-18(17(24)10-15)27-21-20-16-8-9-28(11-14-4-2-1-3-5-14)12-19(16)29-22(20)26-13-25-21/h1-7,10,13H,8-9,11-12H2,(H,25,26,27)
InChIKeyVSJQPFMSNXLWEJ-UHFFFAOYSA-N
MW408.48 g/mol
LogP5.27
Rot. Bonds4

About 11-benzyl-N-(2,4-difluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

11-benzyl-N-(2,4-difluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 155569155) has the molecular formula C22H18F2N4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 11-benzyl-N-(2,4-difluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name11-benzyl-N-(2,4-difluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID155569155
Molecular FormulaC22H18F2N4S
Molecular Weight408.48 g/mol
Exact Mass408.12
IUPAC Name11-benzyl-N-(2,4-difluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESFc1ccc(Nc2ncnc3sc4c(c23)CCN(Cc2ccccc2)C4)c(F)c1
InChIInChI=1S/C22H18F2N4S/c23-15-6-7-18(17(24)10-15)27-21-20-16-8-9-28(11-14-4-2-1-3-5-14)12-19(16)29-22(20)26-13-25-21/h1-7,10,13H,8-9,11-12H2,(H,25,26,27)
InChIKeyVSJQPFMSNXLWEJ-UHFFFAOYSA-N
XLogP5.27
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.48
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-benzyl-N-(2,4-difluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-benzyl-N-(2,4-difluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 11-benzyl-N-(2,4-difluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 155569155) is 11-benzyl-N-(2,4-difluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 11-benzyl-N-(2,4-difluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 11-benzyl-N-(2,4-difluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is Fc1ccc(Nc2ncnc3sc4c(c23)CCN(Cc2ccccc2)C4)c(F)c1.
What is the InChIKey of 11-benzyl-N-(2,4-difluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is VSJQPFMSNXLWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4S/c23-15-6-7-18(17(24)10-15)27-21-20-16-8-9-28(11-14-4-2-1-3-5-14)12-19(16)29-22(20)26-13-25-21/h1-7,10,13H,8-9,11-12H2,(H,25,26,27).
What are the key properties of 11-benzyl-N-(2,4-difluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
11-benzyl-N-(2,4-difluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 408.48 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-N-(2,4-difluorophenyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 155569155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).