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

C22H16ClFN6O2 — CID 56685309

IUPACN-(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
SMILESCc1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(F)cc5)nn4ccn3c2=O)cc1Cl
InChIInChI=1S/C22H16ClFN6O2/c1-13-2-7-16(10-17(13)23)25-20(31)12-30-22(32)28-8-9-29-19(21(28)27-30)11-18(26-29)14-3-5-15(24)6-4-14/h2-11H,12H2,1H3,(H,25,31)
InChIKeyZDXWTIQVYNEORA-UHFFFAOYSA-N
MW450.86 g/mol
LogP3.55
Rot. Bonds4

About 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

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 (PubChem CID 56685309) has the molecular formula C22H16ClFN6O2 and a molecular weight of 450.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID56685309
Molecular FormulaC22H16ClFN6O2
Molecular Weight450.86 g/mol
Exact Mass450.10
IUPAC NameN-(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
SMILESCc1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(F)cc5)nn4ccn3c2=O)cc1Cl
InChIInChI=1S/C22H16ClFN6O2/c1-13-2-7-16(10-17(13)23)25-20(31)12-30-22(32)28-8-9-29-19(21(28)27-30)11-18(26-29)14-3-5-15(24)6-4-14/h2-11H,12H2,1H3,(H,25,31)
InChIKeyZDXWTIQVYNEORA-UHFFFAOYSA-N
XLogP3.55
TPSA85.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.86
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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-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
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
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-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-(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-(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-(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-chloro-4-methylphenyl)-2-[2-(4-methylphenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]acetamide
CID 16875770
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(F)cc5)nn4ccn3c2=O)cc1Cl.
What is the InChIKey of 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?
The InChIKey is ZDXWTIQVYNEORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN6O2/c1-13-2-7-16(10-17(13)23)25-20(31)12-30-22(32)28-8-9-29-19(21(28)27-30)11-18(26-29)14-3-5-15(24)6-4-14/h2-11H,12H2,1H3,(H,25,31).
What are the key properties of 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?
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 has a molecular weight of 450.86 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56685309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).