ethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate

C20H15NO4 — CID 906418

IUPACethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate
SMILESCCOC(=O)c1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C20H15NO4/c1-3-25-20(24)17-16-11-7-4-5-8-12(11)18(22)13-9-6-10-14(15(13)16)21(2)19(17)23/h4-10H,3H2,1-2H3
InChIKeyWXSNKVBZNWFPKC-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.93
Rot. Bonds2

About ethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate

ethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate (PubChem CID 906418) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is ethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate.

Molecular Properties

Compound Nameethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate
PubChem CID906418
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Nameethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate
SMILESCCOC(=O)c1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C20H15NO4/c1-3-25-20(24)17-16-11-7-4-5-8-12(11)18(22)13-9-6-10-14(15(13)16)21(2)19(17)23/h4-10H,3H2,1-2H3
InChIKeyWXSNKVBZNWFPKC-UHFFFAOYSA-N
XLogP2.93
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate?
The IUPAC name of ethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate (CID 906418) is ethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate.
What is the SMILES notation for ethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate?
The canonical SMILES for ethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate is CCOC(=O)c1c2c3c(cccc3n(C)c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of ethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate?
The InChIKey is WXSNKVBZNWFPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c1-3-25-20(24)17-16-11-7-4-5-8-12(11)18(22)13-9-6-10-14(15(13)16)21(2)19(17)23/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate?
ethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate has a molecular weight of 333.34 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12-heptaene-16-carboxylate is sourced from PubChem (CID 906418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).