8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid

C15H16N2O4S — CID 123398824

IUPAC8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid
SMILESO=C(O)c1cc2c3c(c(N4CCOCC4)nc2s1)COCC3
InChIInChI=1S/C15H16N2O4S/c18-15(19)12-7-10-9-1-4-21-8-11(9)13(16-14(10)22-12)17-2-5-20-6-3-17/h7H,1-6,8H2,(H,18,19)
InChIKeyMNBKFRHPUHKPMI-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.90
Rot. Bonds2

About 8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid

8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid (PubChem CID 123398824) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid.

Molecular Properties

Compound Name8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid
PubChem CID123398824
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid
SMILESO=C(O)c1cc2c3c(c(N4CCOCC4)nc2s1)COCC3
InChIInChI=1S/C15H16N2O4S/c18-15(19)12-7-10-9-1-4-21-8-11(9)13(16-14(10)22-12)17-2-5-20-6-3-17/h7H,1-6,8H2,(H,18,19)
InChIKeyMNBKFRHPUHKPMI-UHFFFAOYSA-N
XLogP1.90
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid?
The IUPAC name of 8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid (CID 123398824) is 8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid.
What is the SMILES notation for 8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid?
The canonical SMILES for 8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid is O=C(O)c1cc2c3c(c(N4CCOCC4)nc2s1)COCC3.
What is the InChIKey of 8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid?
The InChIKey is MNBKFRHPUHKPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c18-15(19)12-7-10-9-1-4-21-8-11(9)13(16-14(10)22-12)17-2-5-20-6-3-17/h7H,1-6,8H2,(H,18,19).
What are the key properties of 8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid?
8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid has a molecular weight of 320.37 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraene-4-carboxylic acid is sourced from PubChem (CID 123398824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).