2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide

C23H25FN6OS — CID 51893922

IUPAC2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CSC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12)NCCc1ccccc1
InChIInChI=1S/C23H25FN6OS/c24-18-8-6-17(7-9-18)19-14-20-22-26-27-23(29(22)12-13-30(20)28-19)32-15-21(31)25-11-10-16-4-2-1-3-5-16/h1-9,12-13,19-20,22,26,28H,10-11,14-15H2,(H,25,31)
InChIKeyCBJVLFDVGCEPEW-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.52
Rot. Bonds6

About 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide

2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 51893922) has the molecular formula C23H25FN6OS and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID51893922
Molecular FormulaC23H25FN6OS
Molecular Weight452.56 g/mol
Exact Mass452.18
IUPAC Name2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CSC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12)NCCc1ccccc1
InChIInChI=1S/C23H25FN6OS/c24-18-8-6-17(7-9-18)19-14-20-22-26-27-23(29(22)12-13-30(20)28-19)32-15-21(31)25-11-10-16-4-2-1-3-5-16/h1-9,12-13,19-20,22,26,28H,10-11,14-15H2,(H,25,31)
InChIKeyCBJVLFDVGCEPEW-UHFFFAOYSA-N
XLogP2.52
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 51893922) is 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide is O=C(CSC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12)NCCc1ccccc1.
What is the InChIKey of 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is CBJVLFDVGCEPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6OS/c24-18-8-6-17(7-9-18)19-14-20-22-26-27-23(29(22)12-13-30(20)28-19)32-15-21(31)25-11-10-16-4-2-1-3-5-16/h1-9,12-13,19-20,22,26,28H,10-11,14-15H2,(H,25,31).
What are the key properties of 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 452.56 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 51893922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).