13-oxo-9-oxa-2,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,14,17-tetraene-14-carboxylic acid

C16H16N2O4 — CID 16660046

IUPAC13-oxo-9-oxa-2,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,14,17-tetraene-14-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc3c(cc2c1=O)OCC1CCCCN31
InChIInChI=1S/C16H16N2O4/c19-15-10-5-14-13(6-12(10)17-7-11(15)16(20)21)18-4-2-1-3-9(18)8-22-14/h5-7,9H,1-4,8H2,(H,17,19)(H,20,21)
InChIKeyNHBISODRPYWJKN-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.98
Rot. Bonds1

About 13-oxo-9-oxa-2,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,14,17-tetraene-14-carboxylic acid

13-oxo-9-oxa-2,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,14,17-tetraene-14-carboxylic acid (PubChem CID 16660046) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 13-oxo-9-oxa-2,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,14,17-tetraene-14-carboxylic acid.

Molecular Properties

Compound Name13-oxo-9-oxa-2,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,14,17-tetraene-14-carboxylic acid
PubChem CID16660046
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name13-oxo-9-oxa-2,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,14,17-tetraene-14-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc3c(cc2c1=O)OCC1CCCCN31
InChIInChI=1S/C16H16N2O4/c19-15-10-5-14-13(6-12(10)17-7-11(15)16(20)21)18-4-2-1-3-9(18)8-22-14/h5-7,9H,1-4,8H2,(H,17,19)(H,20,21)
InChIKeyNHBISODRPYWJKN-UHFFFAOYSA-N
XLogP1.98
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-oxo-9-oxa-2,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,14,17-tetraene-14-carboxylic acid?
The IUPAC name of 13-oxo-9-oxa-2,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,14,17-tetraene-14-carboxylic acid (CID 16660046) is 13-oxo-9-oxa-2,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,14,17-tetraene-14-carboxylic acid.
What is the SMILES notation for 13-oxo-9-oxa-2,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,14,17-tetraene-14-carboxylic acid?
The canonical SMILES for 13-oxo-9-oxa-2,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,14,17-tetraene-14-carboxylic acid is O=C(O)c1c[nH]c2cc3c(cc2c1=O)OCC1CCCCN31.
What is the InChIKey of 13-oxo-9-oxa-2,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,14,17-tetraene-14-carboxylic acid?
The InChIKey is NHBISODRPYWJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c19-15-10-5-14-13(6-12(10)17-7-11(15)16(20)21)18-4-2-1-3-9(18)8-22-14/h5-7,9H,1-4,8H2,(H,17,19)(H,20,21).
What are the key properties of 13-oxo-9-oxa-2,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,14,17-tetraene-14-carboxylic acid?
13-oxo-9-oxa-2,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,14,17-tetraene-14-carboxylic acid has a molecular weight of 300.31 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxo-9-oxa-2,16-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),11,14,17-tetraene-14-carboxylic acid is sourced from PubChem (CID 16660046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).