5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

C21H20FN3OS — CID 5245220

IUPAC5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESN#Cc1cc2c(nc1SCCCC(=O)c1ccc(F)cc1)C1CCN2CC1
InChIInChI=1S/C21H20FN3OS/c22-17-5-3-14(4-6-17)19(26)2-1-11-27-21-16(13-23)12-18-20(24-21)15-7-9-25(18)10-8-15/h3-6,12,15H,1-2,7-11H2
InChIKeyJOMIAZZKXRNJGC-UHFFFAOYSA-N
MW381.48 g/mol
LogP4.54
Rot. Bonds6

About 5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (PubChem CID 5245220) has the molecular formula C21H20FN3OS and a molecular weight of 381.48 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
PubChem CID5245220
Molecular FormulaC21H20FN3OS
Molecular Weight381.48 g/mol
Exact Mass381.13
IUPAC Name5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESN#Cc1cc2c(nc1SCCCC(=O)c1ccc(F)cc1)C1CCN2CC1
InChIInChI=1S/C21H20FN3OS/c22-17-5-3-14(4-6-17)19(26)2-1-11-27-21-16(13-23)12-18-20(24-21)15-7-9-25(18)10-8-15/h3-6,12,15H,1-2,7-11H2
InChIKeyJOMIAZZKXRNJGC-UHFFFAOYSA-N
XLogP4.54
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-((7-Cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)thio)-N-(4-(trifluoromethyl)phenyl)acetamide
CID 5297519
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(3-cyanophenyl)acetamide
CID 5299230
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 5299540
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 5297365
6-[(2-fluorobenzyl)sulfanyl]-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile
CID 5299547
2-[(7-cyano-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridin-6-yl)sulfanyl]-N-(4-fluorobenzyl)acetamide
CID 5299997
2-[(2-Oxo-2-phenylethyl)sulfanyl]-4-(pyridin-3-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2257715
2-[(2-Oxo-2-phenylethyl)sulfanyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
CID 3156248
5-(3,3-Dimethyl-2-oxobutyl)sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
CID 3156252
3-[(4-Fluorophenacyl)thio]-5,6,7,8-tetrahydro-1-methyl-4-isoquinolinecarbonitrile
CID 579807
2-{[4-(4-Fluorophenyl)-4-oxobutyl]sulfanyl}-4,6-diphenylpyridine-3-carbonitrile
CID 4573948
6-(2-Methylpropyl)-2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carbonitrile
CID 2253988

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The IUPAC name of 5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (CID 5245220) is 5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.
What is the SMILES notation for 5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The canonical SMILES for 5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is N#Cc1cc2c(nc1SCCCC(=O)c1ccc(F)cc1)C1CCN2CC1.
What is the InChIKey of 5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The InChIKey is JOMIAZZKXRNJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3OS/c22-17-5-3-14(4-6-17)19(26)2-1-11-27-21-16(13-23)12-18-20(24-21)15-7-9-25(18)10-8-15/h3-6,12,15H,1-2,7-11H2.
What are the key properties of 5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile has a molecular weight of 381.48 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is sourced from PubChem (CID 5245220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).