8-(2,4-dioxo-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

C22H8N2O6 — CID 155248672

IUPAC8-(2,4-dioxo-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2cncc3c(-c4ncc5c6c(cccc46)C(=O)OC5=O)ccc1c23
InChIInChI=1S/C22H8N2O6/c25-19-11-3-1-2-10-16(11)15(22(28)29-19)8-24-18(10)9-4-5-12-17-13(9)6-23-7-14(17)21(27)30-20(12)26/h1-8H
InChIKeyRGSLIUPCENELPC-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.07
Rot. Bonds1

About 8-(2,4-dioxo-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

8-(2,4-dioxo-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (PubChem CID 155248672) has the molecular formula C22H8N2O6 and a molecular weight of 396.31 g/mol. Its IUPAC name is 8-(2,4-dioxo-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.

Molecular Properties

Compound Name8-(2,4-dioxo-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
PubChem CID155248672
Molecular FormulaC22H8N2O6
Molecular Weight396.31 g/mol
Exact Mass396.04
IUPAC Name8-(2,4-dioxo-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2cncc3c(-c4ncc5c6c(cccc46)C(=O)OC5=O)ccc1c23
InChIInChI=1S/C22H8N2O6/c25-19-11-3-1-2-10-16(11)15(22(28)29-19)8-24-18(10)9-4-5-12-17-13(9)6-23-7-14(17)21(27)30-20(12)26/h1-8H
InChIKeyRGSLIUPCENELPC-UHFFFAOYSA-N
XLogP3.07
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-(2,4-dioxo-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dioxo-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The IUPAC name of 8-(2,4-dioxo-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione (CID 155248672) is 8-(2,4-dioxo-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione.
What is the SMILES notation for 8-(2,4-dioxo-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The canonical SMILES for 8-(2,4-dioxo-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is O=C1OC(=O)c2cncc3c(-c4ncc5c6c(cccc46)C(=O)OC5=O)ccc1c23.
What is the InChIKey of 8-(2,4-dioxo-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
The InChIKey is RGSLIUPCENELPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8N2O6/c25-19-11-3-1-2-10-16(11)15(22(28)29-19)8-24-18(10)9-4-5-12-17-13(9)6-23-7-14(17)21(27)30-20(12)26/h1-8H.
What are the key properties of 8-(2,4-dioxo-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione?
8-(2,4-dioxo-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione has a molecular weight of 396.31 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dioxo-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione is sourced from PubChem (CID 155248672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).