(15S)-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid

C14H13N3O4 — CID 11844214

IUPAC(15S)-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid
SMILESO=C(O)c1c[nH]c2nc3c(cc2c1=O)OC[C@@H]1CCCN31
InChIInChI=1S/C14H13N3O4/c18-11-8-4-10-13(17-3-1-2-7(17)6-21-10)16-12(8)15-5-9(11)14(19)20/h4-5,7H,1-3,6H2,(H,19,20)(H,15,16,18)/t7-/m0/s1
InChIKeyATXAKUZQIIBBGW-ZETCQYMHSA-N
MW287.27 g/mol
LogP0.98
Rot. Bonds1

About (15S)-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid

(15S)-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid (PubChem CID 11844214) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is (15S)-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name(15S)-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid
PubChem CID11844214
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name(15S)-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid
SMILESO=C(O)c1c[nH]c2nc3c(cc2c1=O)OC[C@@H]1CCCN31
InChIInChI=1S/C14H13N3O4/c18-11-8-4-10-13(17-3-1-2-7(17)6-21-10)16-12(8)15-5-9(11)14(19)20/h4-5,7H,1-3,6H2,(H,19,20)(H,15,16,18)/t7-/m0/s1
InChIKeyATXAKUZQIIBBGW-ZETCQYMHSA-N
XLogP0.98
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (15S)-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S)-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
The IUPAC name of (15S)-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid (CID 11844214) is (15S)-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid.
What is the SMILES notation for (15S)-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
The canonical SMILES for (15S)-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid is O=C(O)c1c[nH]c2nc3c(cc2c1=O)OC[C@@H]1CCCN31.
What is the InChIKey of (15S)-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
The InChIKey is ATXAKUZQIIBBGW-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13N3O4/c18-11-8-4-10-13(17-3-1-2-7(17)6-21-10)16-12(8)15-5-9(11)14(19)20/h4-5,7H,1-3,6H2,(H,19,20)(H,15,16,18)/t7-/m0/s1.
What are the key properties of (15S)-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid?
(15S)-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid has a molecular weight of 287.27 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-4-oxo-17-oxa-7,9,11-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),2,5,8-tetraene-5-carboxylic acid is sourced from PubChem (CID 11844214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).