2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-phenylacetamide

C21H15ClN6O2 — CID 56685333

IUPAC2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-phenylacetamide
SMILESO=C(Cn1nc2c3cc(-c4ccc(Cl)cc4)nn3ccn2c1=O)Nc1ccccc1
InChIInChI=1S/C21H15ClN6O2/c22-15-8-6-14(7-9-15)17-12-18-20-25-28(21(30)26(20)10-11-27(18)24-17)13-19(29)23-16-4-2-1-3-5-16/h1-12H,13H2,(H,23,29)
InChIKeyLZOWHSUPDFPMOC-UHFFFAOYSA-N
MW418.84 g/mol
LogP3.10
Rot. Bonds4

About 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-phenylacetamide

2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-phenylacetamide (PubChem CID 56685333) has the molecular formula C21H15ClN6O2 and a molecular weight of 418.84 g/mol. Its IUPAC name is 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-phenylacetamide
PubChem CID56685333
Molecular FormulaC21H15ClN6O2
Molecular Weight418.84 g/mol
Exact Mass418.09
IUPAC Name2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-phenylacetamide
SMILESO=C(Cn1nc2c3cc(-c4ccc(Cl)cc4)nn3ccn2c1=O)Nc1ccccc1
InChIInChI=1S/C21H15ClN6O2/c22-15-8-6-14(7-9-15)17-12-18-20-25-28(21(30)26(20)10-11-27(18)24-17)13-19(29)23-16-4-2-1-3-5-16/h1-12H,13H2,(H,23,29)
InChIKeyLZOWHSUPDFPMOC-UHFFFAOYSA-N
XLogP3.10
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.84
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-phenylacetamide 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]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-methoxyphenyl)acetamide
CID 56684962
N-(4-ethylphenyl)-2-(5-oxo-11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl)acetamide
CID 56685205
N-(3-ethylphenyl)-2-(5-oxo-11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl)acetamide
CID 56685204
N-(5-chloro-2-methylphenyl)-2-[11-(4-methylphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide
CID 56685282
2-[11-(4-fluorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(3-methylphenyl)acetamide
CID 56685285
N-(4-acetylphenyl)-2-[5-oxo-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide
CID 56685396
N-(3,5-dimethylphenyl)-2-[5-oxo-11-(4-propan-2-ylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide
CID 56685382
N-(3-chloro-4-methylphenyl)-2-[11-(4-fluorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide
CID 56685309
ethyl 3-[[2-(5-oxo-11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl)acetyl]amino]benzoate
CID 56685211
methyl 4-[[2-[11-(4-fluorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetyl]amino]benzoate
CID 45499883
2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(2-methylphenyl)acetamide
CID 56685481
2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide
CID 53334425

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]dodeca-1(12),2,7,10-tetraen-4-yl]-N-phenylacetamide?
The IUPAC name of 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-phenylacetamide (CID 56685333) is 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-phenylacetamide?
The canonical SMILES for 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-phenylacetamide is O=C(Cn1nc2c3cc(-c4ccc(Cl)cc4)nn3ccn2c1=O)Nc1ccccc1.
What is the InChIKey of 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-phenylacetamide?
The InChIKey is LZOWHSUPDFPMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O2/c22-15-8-6-14(7-9-15)17-12-18-20-25-28(21(30)26(20)10-11-27(18)24-17)13-19(29)23-16-4-2-1-3-5-16/h1-12H,13H2,(H,23,29).
What are the key properties of 2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-phenylacetamide?
2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-phenylacetamide has a molecular weight of 418.84 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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]dodeca-1(12),2,7,10-tetraen-4-yl]-N-phenylacetamide is sourced from PubChem (CID 56685333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).