2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide

C19H17FN4OS — CID 5299540

IUPAC2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1cccc(F)c1)C1CCN2CC1
InChIInChI=1S/C19H17FN4OS/c20-14-2-1-3-15(9-14)22-17(25)11-26-19-13(10-21)8-16-18(23-19)12-4-6-24(16)7-5-12/h1-3,8-9,12H,4-7,11H2,(H,22,25)
InChIKeyIPHRNAFNCHGEFM-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.52
Rot. Bonds4

About 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide

2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide (PubChem CID 5299540) has the molecular formula C19H17FN4OS and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
PubChem CID5299540
Molecular FormulaC19H17FN4OS
Molecular Weight368.44 g/mol
Exact Mass368.11
IUPAC Name2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)Nc1cccc(F)c1)C1CCN2CC1
InChIInChI=1S/C19H17FN4OS/c20-14-2-1-3-15(9-14)22-17(25)11-26-19-13(10-21)8-16-18(23-19)12-4-6-24(16)7-5-12/h1-3,8-9,12H,4-7,11H2,(H,22,25)
InChIKeyIPHRNAFNCHGEFM-UHFFFAOYSA-N
XLogP3.52
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide (CID 5299540) is 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide is N#Cc1cc2c(nc1SCC(=O)Nc1cccc(F)c1)C1CCN2CC1.
What is the InChIKey of 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
The InChIKey is IPHRNAFNCHGEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4OS/c20-14-2-1-3-15(9-14)22-17(25)11-26-19-13(10-21)8-16-18(23-19)12-4-6-24(16)7-5-12/h1-3,8-9,12H,4-7,11H2,(H,22,25).
What are the key properties of 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide?
2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide has a molecular weight of 368.44 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-5-yl)sulfanyl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 5299540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).