ethyl 4,6-difluoro-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate

C18H15F2N3O3 — CID 118863197

IUPACethyl 4,6-difluoro-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate
SMILESCCOC(=O)N1Cc2c[nH]c3c(=O)n(C)cc(c23)-c2cc(F)cc(F)c21
InChIInChI=1S/C18H15F2N3O3/c1-3-26-18(25)23-7-9-6-21-15-14(9)12(8-22(2)17(15)24)11-4-10(19)5-13(20)16(11)23/h4-6,8,21H,3,7H2,1-2H3
InChIKeyAVGUSNGZSMHJQC-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.29
Rot. Bonds1

About ethyl 4,6-difluoro-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate

ethyl 4,6-difluoro-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate (PubChem CID 118863197) has the molecular formula C18H15F2N3O3 and a molecular weight of 359.33 g/mol. Its IUPAC name is ethyl 4,6-difluoro-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate.

Molecular Properties

Compound Nameethyl 4,6-difluoro-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate
PubChem CID118863197
Molecular FormulaC18H15F2N3O3
Molecular Weight359.33 g/mol
Exact Mass359.11
IUPAC Nameethyl 4,6-difluoro-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate
SMILESCCOC(=O)N1Cc2c[nH]c3c(=O)n(C)cc(c23)-c2cc(F)cc(F)c21
InChIInChI=1S/C18H15F2N3O3/c1-3-26-18(25)23-7-9-6-21-15-14(9)12(8-22(2)17(15)24)11-4-10(19)5-13(20)16(11)23/h4-6,8,21H,3,7H2,1-2H3
InChIKeyAVGUSNGZSMHJQC-UHFFFAOYSA-N
XLogP3.29
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4,6-difluoro-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,6-difluoro-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate?
The IUPAC name of ethyl 4,6-difluoro-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate (CID 118863197) is ethyl 4,6-difluoro-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate.
What is the SMILES notation for ethyl 4,6-difluoro-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate?
The canonical SMILES for ethyl 4,6-difluoro-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate is CCOC(=O)N1Cc2c[nH]c3c(=O)n(C)cc(c23)-c2cc(F)cc(F)c21.
What is the InChIKey of ethyl 4,6-difluoro-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate?
The InChIKey is AVGUSNGZSMHJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O3/c1-3-26-18(25)23-7-9-6-21-15-14(9)12(8-22(2)17(15)24)11-4-10(19)5-13(20)16(11)23/h4-6,8,21H,3,7H2,1-2H3.
What are the key properties of ethyl 4,6-difluoro-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate?
ethyl 4,6-difluoro-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate has a molecular weight of 359.33 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,6-difluoro-15-methyl-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-8-carboxylate is sourced from PubChem (CID 118863197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).