2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(4-cyanophenyl)acetamide

C22H20ClN7O2 — CID 52992300

IUPAC2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(4-cyanophenyl)acetamide
SMILESN#Cc1ccc(NC(=O)CN2NC3C4CC(c5ccc(Cl)cc5)NN4C=CN3C2=O)cc1
InChIInChI=1S/C22H20ClN7O2/c23-16-5-3-15(4-6-16)18-11-19-21-27-30(22(32)28(21)9-10-29(19)26-18)13-20(31)25-17-7-1-14(12-24)2-8-17/h1-10,18-19,21,26-27H,11,13H2,(H,25,31)
InChIKeyFSBHOXPAIYQJHZ-UHFFFAOYSA-N
MW449.90 g/mol
LogP2.52
Rot. Bonds4

About 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(4-cyanophenyl)acetamide

2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(4-cyanophenyl)acetamide (PubChem CID 52992300) has the molecular formula C22H20ClN7O2 and a molecular weight of 449.90 g/mol. Its IUPAC name is 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(4-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(4-cyanophenyl)acetamide
PubChem CID52992300
Molecular FormulaC22H20ClN7O2
Molecular Weight449.90 g/mol
Exact Mass449.14
IUPAC Name2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(4-cyanophenyl)acetamide
SMILESN#Cc1ccc(NC(=O)CN2NC3C4CC(c5ccc(Cl)cc5)NN4C=CN3C2=O)cc1
InChIInChI=1S/C22H20ClN7O2/c23-16-5-3-15(4-6-16)18-11-19-21-27-30(22(32)28(21)9-10-29(19)26-18)13-20(31)25-17-7-1-14(12-24)2-8-17/h1-10,18-19,21,26-27H,11,13H2,(H,25,31)
InChIKeyFSBHOXPAIYQJHZ-UHFFFAOYSA-N
XLogP2.52
TPSA103.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(4-cyanophenyl)acetamide with MolForge

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Related Compounds

2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-ethoxyphenyl)acetamide
CID 52992295
2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 52992306
N-(4-cyanophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038582
N-(2,4-dimethoxyphenyl)-2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]acetamide
CID 52992396
N-(2-methoxyphenyl)-2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]acetamide
CID 52992332
2-[11-(3,4-dimethylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(2-methylphenyl)acetamide
CID 52992251
N-(4-fluorophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 51893897
N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 51893898
2-[2-(4-chlorophenyl)-4-oxo-1,2,3,3a-tetrahydropyrazolo[1,5-a]pyrazin-5-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 73340853
N-(4-cyanophenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)acetamide
CID 106669426
N-(4-bromophenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetamide
CID 51893933
N-(4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 51893992

Frequently Asked Questions

What is the IUPAC name of 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(4-cyanophenyl)acetamide?
The IUPAC name of 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(4-cyanophenyl)acetamide (CID 52992300) is 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(4-cyanophenyl)acetamide.
What is the SMILES notation for 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(4-cyanophenyl)acetamide?
The canonical SMILES for 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(4-cyanophenyl)acetamide is N#Cc1ccc(NC(=O)CN2NC3C4CC(c5ccc(Cl)cc5)NN4C=CN3C2=O)cc1.
What is the InChIKey of 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(4-cyanophenyl)acetamide?
The InChIKey is FSBHOXPAIYQJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O2/c23-16-5-3-15(4-6-16)18-11-19-21-27-30(22(32)28(21)9-10-29(19)26-18)13-20(31)25-17-7-1-14(12-24)2-8-17/h1-10,18-19,21,26-27H,11,13H2,(H,25,31).
What are the key properties of 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(4-cyanophenyl)acetamide?
2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(4-cyanophenyl)acetamide has a molecular weight of 449.90 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodec-7-en-4-yl]-N-(4-cyanophenyl)acetamide is sourced from PubChem (CID 52992300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).