9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid

C15H20N2O4 — CID 155992279

IUPAC9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid
SMILESO=C1CNCc2ccc(C(=O)O)cc2OCCCCCN1
InChIInChI=1S/C15H20N2O4/c18-14-10-16-9-12-5-4-11(15(19)20)8-13(12)21-7-3-1-2-6-17-14/h4-5,8,16H,1-3,6-7,9-10H2,(H,17,18)(H,19,20)
InChIKeyAMRJVWGWXMTWDJ-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.15
Rot. Bonds1

About 9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid

9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid (PubChem CID 155992279) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid.

Molecular Properties

Compound Name9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid
PubChem CID155992279
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid
SMILESO=C1CNCc2ccc(C(=O)O)cc2OCCCCCN1
InChIInChI=1S/C15H20N2O4/c18-14-10-16-9-12-5-4-11(15(19)20)8-13(12)21-7-3-1-2-6-17-14/h4-5,8,16H,1-3,6-7,9-10H2,(H,17,18)(H,19,20)
InChIKeyAMRJVWGWXMTWDJ-UHFFFAOYSA-N
XLogP1.15
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid?
The IUPAC name of 9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid (CID 155992279) is 9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid.
What is the SMILES notation for 9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid?
The canonical SMILES for 9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid is O=C1CNCc2ccc(C(=O)O)cc2OCCCCCN1.
What is the InChIKey of 9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid?
The InChIKey is AMRJVWGWXMTWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-14-10-16-9-12-5-4-11(15(19)20)8-13(12)21-7-3-1-2-6-17-14/h4-5,8,16H,1-3,6-7,9-10H2,(H,17,18)(H,19,20).
What are the key properties of 9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid?
9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid has a molecular weight of 292.33 g/mol, XLogP of 1.15, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid is sourced from PubChem (CID 155992279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).