ethyl 8,9,10,11-tetrafluoro-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7(12),8,10,14,16,18-nonaene-5-carboxylate

C19H10F4N4O2 — CID 634105

IUPACethyl 8,9,10,11-tetrafluoro-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7(12),8,10,14,16,18-nonaene-5-carboxylate
SMILESCCOC(=O)c1cnn2c1c1c(F)c(F)c(F)c(F)c1n1c3ccccc3nc21
InChIInChI=1S/C19H10F4N4O2/c1-2-29-18(28)8-7-24-27-16(8)11-12(20)13(21)14(22)15(23)17(11)26-10-6-4-3-5-9(10)25-19(26)27/h3-7H,2H2,1H3
InChIKeyFKFNHOLZGBUQJG-UHFFFAOYSA-N
MW402.31 g/mol
LogP4.02
Rot. Bonds2

About ethyl 8,9,10,11-tetrafluoro-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7(12),8,10,14,16,18-nonaene-5-carboxylate

ethyl 8,9,10,11-tetrafluoro-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7(12),8,10,14,16,18-nonaene-5-carboxylate (PubChem CID 634105) has the molecular formula C19H10F4N4O2 and a molecular weight of 402.31 g/mol. Its IUPAC name is ethyl 8,9,10,11-tetrafluoro-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7(12),8,10,14,16,18-nonaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 8,9,10,11-tetrafluoro-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7(12),8,10,14,16,18-nonaene-5-carboxylate
PubChem CID634105
Molecular FormulaC19H10F4N4O2
Molecular Weight402.31 g/mol
Exact Mass402.07
IUPAC Nameethyl 8,9,10,11-tetrafluoro-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7(12),8,10,14,16,18-nonaene-5-carboxylate
SMILESCCOC(=O)c1cnn2c1c1c(F)c(F)c(F)c(F)c1n1c3ccccc3nc21
InChIInChI=1S/C19H10F4N4O2/c1-2-29-18(28)8-7-24-27-16(8)11-12(20)13(21)14(22)15(23)17(11)26-10-6-4-3-5-9(10)25-19(26)27/h3-7H,2H2,1H3
InChIKeyFKFNHOLZGBUQJG-UHFFFAOYSA-N
XLogP4.02
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.31
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 8,9,10,11-tetrafluoro-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7(12),8,10,14,16,18-nonaene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 6-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 134131941
Ethyl 8-fluoro-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 134149744
Ethyl 4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-7-(trifluoromethyl)quinoline-3-carboxylate
CID 134152719
Ethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 133359663
Methyl 7-(3,5-difluorophenyl)-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 137349278
Ethyl 5-(benzimidazol-1-ylmethyl)-1,3-diphenylpyrazole-4-carboxylate
CID 122186187
Ethyl 5-[(2-chlorobenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate
CID 122186188
Ethyl 5-[(5-methylbenzimidazol-1-yl)methyl]-1,3-diphenylpyrazole-4-carboxylate
CID 122186189
methyl 6-[(E)-N-[(5,6-difluoro-1-methylbenzimidazol-2-yl)amino]-C-methylcarbonimidoyl]pyridine-3-carboxylate
CID 177652139
3-Ethoxycarbonyl-5,7-difluoro-6-(pyrrolidin-1-yl)ben zimidazo[1,2-a]pyrazolo[1,5-c]quinazoline
CID 1208011
Ethyl 2-(4-((1-(3,4-difluorophenyl)-1h-1,2,3-triazol-4-yl)methyl)piperazin-1-yl)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 166611307
ethyl 1-(4,6-diphenyl-2-pyrimidinyl)-5-(2,3,4,5-tetrafluorophenyl)-1H-pyrazole-4-carboxylate
CID 1722428

Frequently Asked Questions

What is the IUPAC name of ethyl 8,9,10,11-tetrafluoro-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7(12),8,10,14,16,18-nonaene-5-carboxylate?
The IUPAC name of ethyl 8,9,10,11-tetrafluoro-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7(12),8,10,14,16,18-nonaene-5-carboxylate (CID 634105) is ethyl 8,9,10,11-tetrafluoro-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7(12),8,10,14,16,18-nonaene-5-carboxylate.
What is the SMILES notation for ethyl 8,9,10,11-tetrafluoro-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7(12),8,10,14,16,18-nonaene-5-carboxylate?
The canonical SMILES for ethyl 8,9,10,11-tetrafluoro-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7(12),8,10,14,16,18-nonaene-5-carboxylate is CCOC(=O)c1cnn2c1c1c(F)c(F)c(F)c(F)c1n1c3ccccc3nc21.
What is the InChIKey of ethyl 8,9,10,11-tetrafluoro-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7(12),8,10,14,16,18-nonaene-5-carboxylate?
The InChIKey is FKFNHOLZGBUQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F4N4O2/c1-2-29-18(28)8-7-24-27-16(8)11-12(20)13(21)14(22)15(23)17(11)26-10-6-4-3-5-9(10)25-19(26)27/h3-7H,2H2,1H3.
What are the key properties of ethyl 8,9,10,11-tetrafluoro-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7(12),8,10,14,16,18-nonaene-5-carboxylate?
ethyl 8,9,10,11-tetrafluoro-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7(12),8,10,14,16,18-nonaene-5-carboxylate has a molecular weight of 402.31 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8,9,10,11-tetrafluoro-2,3,13,20-tetrazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(20),3,5,7(12),8,10,14,16,18-nonaene-5-carboxylate is sourced from PubChem (CID 634105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).