ethyl 10-bromo-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate

C20H14BrNO4 — CID 5358227

IUPACethyl 10-bromo-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
SMILESCCOC(=O)c1c2c3c(c(Br)cc(C)c3[nH]c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C20H14BrNO4/c1-3-26-20(25)16-13-10-6-4-5-7-11(10)18(23)14-12(21)8-9(2)17(15(13)14)22-19(16)24/h4-8H,3H2,1-2H3,(H,22,24)
InChIKeyUPPWYHBZBLCPDK-UHFFFAOYSA-N
MW412.24 g/mol
LogP3.99
Rot. Bonds2

About ethyl 10-bromo-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate

ethyl 10-bromo-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate (PubChem CID 5358227) has the molecular formula C20H14BrNO4 and a molecular weight of 412.24 g/mol. Its IUPAC name is ethyl 10-bromo-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate.

Molecular Properties

Compound Nameethyl 10-bromo-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
PubChem CID5358227
Molecular FormulaC20H14BrNO4
Molecular Weight412.24 g/mol
Exact Mass411.01
IUPAC Nameethyl 10-bromo-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
SMILESCCOC(=O)c1c2c3c(c(Br)cc(C)c3[nH]c1=O)C(=O)c1ccccc1-2
InChIInChI=1S/C20H14BrNO4/c1-3-26-20(25)16-13-10-6-4-5-7-11(10)18(23)14-12(21)8-9(2)17(15(13)14)22-19(16)24/h4-8H,3H2,1-2H3,(H,22,24)
InChIKeyUPPWYHBZBLCPDK-UHFFFAOYSA-N
XLogP3.99
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 10-bromo-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate with MolForge

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Related Compounds

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CID 143865098

Frequently Asked Questions

What is the IUPAC name of ethyl 10-bromo-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?
The IUPAC name of ethyl 10-bromo-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate (CID 5358227) is ethyl 10-bromo-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate.
What is the SMILES notation for ethyl 10-bromo-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?
The canonical SMILES for ethyl 10-bromo-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate is CCOC(=O)c1c2c3c(c(Br)cc(C)c3[nH]c1=O)C(=O)c1ccccc1-2.
What is the InChIKey of ethyl 10-bromo-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?
The InChIKey is UPPWYHBZBLCPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrNO4/c1-3-26-20(25)16-13-10-6-4-5-7-11(10)18(23)14-12(21)8-9(2)17(15(13)14)22-19(16)24/h4-8H,3H2,1-2H3,(H,22,24).
What are the key properties of ethyl 10-bromo-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate?
ethyl 10-bromo-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate has a molecular weight of 412.24 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-bromo-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate is sourced from PubChem (CID 5358227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).