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

C22H20FN7OS — CID 51893902

IUPACN-(4-cyanophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
SMILESN#Cc1ccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)cc1
InChIInChI=1S/C22H20FN7OS/c23-16-5-3-15(4-6-16)18-11-19-21-26-27-22(29(21)9-10-30(19)28-18)32-13-20(31)25-17-7-1-14(12-24)2-8-17/h1-10,18-19,21,26,28H,11,13H2,(H,25,31)
InChIKeyFIQCVIKUVCUNKZ-UHFFFAOYSA-N
MW449.52 g/mol
LogP2.68
Rot. Bonds4

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

N-(4-cyanophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide (PubChem CID 51893902) has the molecular formula C22H20FN7OS and a molecular weight of 449.52 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
PubChem CID51893902
Molecular FormulaC22H20FN7OS
Molecular Weight449.52 g/mol
Exact Mass449.14
IUPAC NameN-(4-cyanophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
SMILESN#Cc1ccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)cc1
InChIInChI=1S/C22H20FN7OS/c23-16-5-3-15(4-6-16)18-11-19-21-26-27-22(29(21)9-10-30(19)28-18)32-13-20(31)25-17-7-1-14(12-24)2-8-17/h1-10,18-19,21,26,28H,11,13H2,(H,25,31)
InChIKeyFIQCVIKUVCUNKZ-UHFFFAOYSA-N
XLogP2.68
TPSA95.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-cyanophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide (CID 51893902) is N-(4-cyanophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide is N#Cc1ccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)cc1.
What is the InChIKey of N-(4-cyanophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The InChIKey is FIQCVIKUVCUNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7OS/c23-16-5-3-15(4-6-16)18-11-19-21-26-27-22(29(21)9-10-30(19)28-18)32-13-20(31)25-17-7-1-14(12-24)2-8-17/h1-10,18-19,21,26,28H,11,13H2,(H,25,31).
What are the key properties of N-(4-cyanophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
N-(4-cyanophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide has a molecular weight of 449.52 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 51893902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).