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

C23H17FN6O4 — CID 45499883

IUPACmethyl 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
SMILESCOC(=O)c1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(F)cc5)nn4ccn3c2=O)cc1
InChIInChI=1S/C23H17FN6O4/c1-34-22(32)15-4-8-17(9-5-15)25-20(31)13-30-23(33)28-10-11-29-19(21(28)27-30)12-18(26-29)14-2-6-16(24)7-3-14/h2-12H,13H2,1H3,(H,25,31)
InChIKeyLEDNCOBXKIFIQC-UHFFFAOYSA-N
MW460.43 g/mol
LogP2.38
Rot. Bonds5

About 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

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 (PubChem CID 45499883) has the molecular formula C23H17FN6O4 and a molecular weight of 460.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID45499883
Molecular FormulaC23H17FN6O4
Molecular Weight460.43 g/mol
Exact Mass460.13
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(F)cc5)nn4ccn3c2=O)cc1
InChIInChI=1S/C23H17FN6O4/c1-34-22(32)15-4-8-17(9-5-15)25-20(31)13-30-23(33)28-10-11-29-19(21(28)27-30)12-18(26-29)14-2-6-16(24)7-3-14/h2-12H,13H2,1H3,(H,25,31)
InChIKeyLEDNCOBXKIFIQC-UHFFFAOYSA-N
XLogP2.38
TPSA112.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-(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
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
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
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-(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
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-(2-methoxyphenyl)acetamide
CID 53334409

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(F)cc5)nn4ccn3c2=O)cc1.
What is the InChIKey of 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?
The InChIKey is LEDNCOBXKIFIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O4/c1-34-22(32)15-4-8-17(9-5-15)25-20(31)13-30-23(33)28-10-11-29-19(21(28)27-30)12-18(26-29)14-2-6-16(24)7-3-14/h2-12H,13H2,1H3,(H,25,31).
What are the key properties of 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?
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 has a molecular weight of 460.43 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45499883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).