methyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate

C17H16N2O4 — CID 11974894

IUPACmethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate
SMILESCOC(=O)C12CCC(=O)n3c1c(c1ccccc13)CCNC2=O
InChIInChI=1S/C17H16N2O4/c1-23-16(22)17-8-6-13(20)19-12-5-3-2-4-10(12)11(14(17)19)7-9-18-15(17)21/h2-5H,6-9H2,1H3,(H,18,21)
InChIKeyHUBZFUSSMGOCRO-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.16
Rot. Bonds1

About methyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate

methyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate (PubChem CID 11974894) has the molecular formula C17H16N2O4 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate.

Molecular Properties

Compound Namemethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate
PubChem CID11974894
Molecular FormulaC17H16N2O4
Molecular Weight312.32 g/mol
Exact Mass312.11
IUPAC Namemethyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate
SMILESCOC(=O)C12CCC(=O)n3c1c(c1ccccc13)CCNC2=O
InChIInChI=1S/C17H16N2O4/c1-23-16(22)17-8-6-13(20)19-12-5-3-2-4-10(12)11(14(17)19)7-9-18-15(17)21/h2-5H,6-9H2,1H3,(H,18,21)
InChIKeyHUBZFUSSMGOCRO-UHFFFAOYSA-N
XLogP1.16
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate?
The IUPAC name of methyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate (CID 11974894) is methyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate.
What is the SMILES notation for methyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate?
The canonical SMILES for methyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate is COC(=O)C12CCC(=O)n3c1c(c1ccccc13)CCNC2=O.
What is the InChIKey of methyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate?
The InChIKey is HUBZFUSSMGOCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-23-16(22)17-8-6-13(20)19-12-5-3-2-4-10(12)11(14(17)19)7-9-18-15(17)21/h2-5H,6-9H2,1H3,(H,18,21).
What are the key properties of methyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate?
methyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate has a molecular weight of 312.32 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-dioxo-1,7-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11,13,15-tetraene-5-carboxylate is sourced from PubChem (CID 11974894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).