ethyl 3-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetyl]amino]benzoate

C24H19FN6O3S — CID 45499479

IUPACethyl 3-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)c1
InChIInChI=1S/C24H19FN6O3S/c1-2-34-23(33)16-4-3-5-18(12-16)26-21(32)14-35-24-28-27-22-20-13-19(15-6-8-17(25)9-7-15)29-31(20)11-10-30(22)24/h3-13H,2,14H2,1H3,(H,26,32)
InChIKeyMIPAJAQGNYHZQA-UHFFFAOYSA-N
MW490.52 g/mol
LogP4.09
Rot. Bonds7

About ethyl 3-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetyl]amino]benzoate

ethyl 3-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 45499479) has the molecular formula C24H19FN6O3S and a molecular weight of 490.52 g/mol. Its IUPAC name is ethyl 3-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID45499479
Molecular FormulaC24H19FN6O3S
Molecular Weight490.52 g/mol
Exact Mass490.12
IUPAC Nameethyl 3-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)c1
InChIInChI=1S/C24H19FN6O3S/c1-2-34-23(33)16-4-3-5-18(12-16)26-21(32)14-35-24-28-27-22-20-13-19(15-6-8-17(25)9-7-15)29-31(20)11-10-30(22)24/h3-13H,2,14H2,1H3,(H,26,32)
InChIKeyMIPAJAQGNYHZQA-UHFFFAOYSA-N
XLogP4.09
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetyl]amino]benzoate (CID 45499479) is ethyl 3-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)c1.
What is the InChIKey of ethyl 3-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is MIPAJAQGNYHZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O3S/c1-2-34-23(33)16-4-3-5-18(12-16)26-21(32)14-35-24-28-27-22-20-13-19(15-6-8-17(25)9-7-15)29-31(20)11-10-30(22)24/h3-13H,2,14H2,1H3,(H,26,32).
What are the key properties of ethyl 3-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 490.52 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 45499479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).