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

C23H23FN6O3S — CID 51893905

IUPACmethyl 4-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)cc1
InChIInChI=1S/C23H23FN6O3S/c1-33-22(32)15-4-8-17(9-5-15)25-20(31)13-34-23-27-26-21-19-12-18(14-2-6-16(24)7-3-14)28-30(19)11-10-29(21)23/h2-11,18-19,21,26,28H,12-13H2,1H3,(H,25,31)
InChIKeyCUBWUQZFSVMRGY-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.59
Rot. Bonds5

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

methyl 4-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 51893905) has the molecular formula C23H23FN6O3S and a molecular weight of 482.54 g/mol. Its IUPAC name is methyl 4-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID51893905
Molecular FormulaC23H23FN6O3S
Molecular Weight482.54 g/mol
Exact Mass482.15
IUPAC Namemethyl 4-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)cc1
InChIInChI=1S/C23H23FN6O3S/c1-33-22(32)15-4-8-17(9-5-15)25-20(31)13-34-23-27-26-21-19-12-18(14-2-6-16(24)7-3-14)28-30(19)11-10-29(21)23/h2-11,18-19,21,26,28H,12-13H2,1H3,(H,25,31)
InChIKeyCUBWUQZFSVMRGY-UHFFFAOYSA-N
XLogP2.59
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate (CID 51893905) is methyl 4-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CSC2=NNC3C4CC(c5ccc(F)cc5)NN4C=CN23)cc1.
What is the InChIKey of methyl 4-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is CUBWUQZFSVMRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6O3S/c1-33-22(32)15-4-8-17(9-5-15)25-20(31)13-34-23-27-26-21-19-12-18(14-2-6-16(24)7-3-14)28-30(19)11-10-29(21)23/h2-11,18-19,21,26,28H,12-13H2,1H3,(H,25,31).
What are the key properties of methyl 4-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate?
methyl 4-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 482.54 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 51893905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).