(14S)-4-oxo-16-oxa-7,9,11-triazatetracyclo[8.6.0.03,8.011,14]hexadeca-1(10),2,5,8-tetraene-5-carboxylic acid

C13H11N3O4 — CID 11844086

IUPAC(14S)-4-oxo-16-oxa-7,9,11-triazatetracyclo[8.6.0.03,8.011,14]hexadeca-1(10),2,5,8-tetraene-5-carboxylic acid
SMILESO=C(O)c1c[nH]c2nc3c(cc2c1=O)OC[C@@H]1CCN31
InChIInChI=1S/C13H11N3O4/c17-10-7-3-9-12(16-2-1-6(16)5-20-9)15-11(7)14-4-8(10)13(18)19/h3-4,6H,1-2,5H2,(H,18,19)(H,14,15,17)/t6-/m0/s1
InChIKeyUIKNYHFGGWGPNP-LURJTMIESA-N
MW273.25 g/mol
LogP0.59
Rot. Bonds1

About (14S)-4-oxo-16-oxa-7,9,11-triazatetracyclo[8.6.0.03,8.011,14]hexadeca-1(10),2,5,8-tetraene-5-carboxylic acid

(14S)-4-oxo-16-oxa-7,9,11-triazatetracyclo[8.6.0.03,8.011,14]hexadeca-1(10),2,5,8-tetraene-5-carboxylic acid (PubChem CID 11844086) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is (14S)-4-oxo-16-oxa-7,9,11-triazatetracyclo[8.6.0.03,8.011,14]hexadeca-1(10),2,5,8-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name(14S)-4-oxo-16-oxa-7,9,11-triazatetracyclo[8.6.0.03,8.011,14]hexadeca-1(10),2,5,8-tetraene-5-carboxylic acid
PubChem CID11844086
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name(14S)-4-oxo-16-oxa-7,9,11-triazatetracyclo[8.6.0.03,8.011,14]hexadeca-1(10),2,5,8-tetraene-5-carboxylic acid
SMILESO=C(O)c1c[nH]c2nc3c(cc2c1=O)OC[C@@H]1CCN31
InChIInChI=1S/C13H11N3O4/c17-10-7-3-9-12(16-2-1-6(16)5-20-9)15-11(7)14-4-8(10)13(18)19/h3-4,6H,1-2,5H2,(H,18,19)(H,14,15,17)/t6-/m0/s1
InChIKeyUIKNYHFGGWGPNP-LURJTMIESA-N
XLogP0.59
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (14S)-4-oxo-16-oxa-7,9,11-triazatetracyclo[8.6.0.03,8.011,14]hexadeca-1(10),2,5,8-tetraene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-4-oxo-16-oxa-7,9,11-triazatetracyclo[8.6.0.03,8.011,14]hexadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
The IUPAC name of (14S)-4-oxo-16-oxa-7,9,11-triazatetracyclo[8.6.0.03,8.011,14]hexadeca-1(10),2,5,8-tetraene-5-carboxylic acid (CID 11844086) is (14S)-4-oxo-16-oxa-7,9,11-triazatetracyclo[8.6.0.03,8.011,14]hexadeca-1(10),2,5,8-tetraene-5-carboxylic acid.
What is the SMILES notation for (14S)-4-oxo-16-oxa-7,9,11-triazatetracyclo[8.6.0.03,8.011,14]hexadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
The canonical SMILES for (14S)-4-oxo-16-oxa-7,9,11-triazatetracyclo[8.6.0.03,8.011,14]hexadeca-1(10),2,5,8-tetraene-5-carboxylic acid is O=C(O)c1c[nH]c2nc3c(cc2c1=O)OC[C@@H]1CCN31.
What is the InChIKey of (14S)-4-oxo-16-oxa-7,9,11-triazatetracyclo[8.6.0.03,8.011,14]hexadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
The InChIKey is UIKNYHFGGWGPNP-LURJTMIESA-N. The full InChI is InChI=1S/C13H11N3O4/c17-10-7-3-9-12(16-2-1-6(16)5-20-9)15-11(7)14-4-8(10)13(18)19/h3-4,6H,1-2,5H2,(H,18,19)(H,14,15,17)/t6-/m0/s1.
What are the key properties of (14S)-4-oxo-16-oxa-7,9,11-triazatetracyclo[8.6.0.03,8.011,14]hexadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
(14S)-4-oxo-16-oxa-7,9,11-triazatetracyclo[8.6.0.03,8.011,14]hexadeca-1(10),2,5,8-tetraene-5-carboxylic acid has a molecular weight of 273.25 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-4-oxo-16-oxa-7,9,11-triazatetracyclo[8.6.0.03,8.011,14]hexadeca-1(10),2,5,8-tetraene-5-carboxylic acid is sourced from PubChem (CID 11844086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).